1-methyl-N-[(6-methylpyridin-2-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 542110
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(ccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cccc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N5O/c1-17-6-5-9-21(27-17)15-26-20-10-11-23-22(14-20)24(28-29(23)2)25(31)30-13-12-18-7-3-4-8-19(18)16-30/h3-9,20,26H,10-16H2,1-2H3
• InChIKey: VXFVVSWWLNMGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(6-methylpyridin-2-yl)methyl]-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -5.89
• Polar Surface Area: 63.05 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06708332
• LogD (pH = 7.4): 1.7865747
• Log P: 2.7242808
• Molar Refractivity: 133.5237 cm^3
• Polarizability: 46.431683 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4