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

• ChemBase编号: 702934
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2CN(C(=O)C3N(Cc4c(C3)cccc4)C)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-23(2)20(27)18-15-12-25(9-8-16(15)21-22-18)19(26)17-10-13-6-4-5-7-14(13)11-24(17)3/h4-7,17H,8-12H2,1-3H3,(H,21,22)
• InChIKey: OZXWJHJIPRHWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.317398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7761771
• LogD (pH = 7.4): 0.58389384
• Log P: 0.72856826
• 摩尔折射率: 105.4531 cm^3
• 极化性: 39.264206 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.72
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2