2-[1-methyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 431067
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c2c(n(n1)C)CCN(C2)CC=C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-3-10-23-11-9-18-17(14-23)19(21-22(18)2)20(25)24-12-8-15-6-4-5-7-16(15)13-24/h3-7H,1,8-14H2,2H3
• InChIKey: IRHPFYNVBDCLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-methyl-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(5-allyl-1-methyl-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: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.34
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.0045624
• LogD (pH = 7.4): 2.169766
• Log P: 2.253145
• Molar Refractivity: 112.3863 cm^3
• Polarizability: 37.64695 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3