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

• ChemBase编号: 401063
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c2c(n(n1)C)CCN(C2)Cc1ncc[nH]1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ncc[nH]1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-25-18-7-10-26(14-19-22-8-9-23-19)13-17(18)20(24-25)21(28)27-11-6-15-4-2-3-5-16(15)12-27/h2-5,8-9H,6-7,10-14H2,1H3,(H,22,23)
• InChIKey: KVIWFIJALCVWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazol-2-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(1H-imidazol-2-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(1H-imidazol-2-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.618196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5213868
• LogD (pH = 7.4): 1.1725041
• Log P: 1.2010647
• 摩尔折射率: 120.118 cm^3
• 极化性: 40.614655 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.84
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3