2-methyl-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 320819
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)C(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C26H29N5O2/c1-18(2)25(32)30-14-11-23-22(17-30)24(28-31(23)16-21-9-5-6-12-27-21)26(33)29-13-10-19-7-3-4-8-20(19)15-29/h3-9,12,18H,10-11,13-17H2,1-2H3
• InChIKey: NMZSWKDLXYCCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
• Synonyms: 2-{[5-isobutyryl-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -4.57
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.5267138
• LogD (pH = 7.4): 2.5798593
• Log P: 2.5805843
• Molar Refractivity: 138.6297 cm^3
• Polarizability: 48.186054 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4