1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 448804
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1ccc(N2CCCC2)cc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)N1CCCC1)C(=O)N(C)C
• InChI: InChI=1S/C29H37N5O2/c1-31(2)29(35)28-26-21-32(20-23-6-10-24(11-7-23)33-16-4-5-17-33)18-15-27(26)34(30-28)19-14-22-8-12-25(36-3)13-9-22/h6-13H,4-5,14-21H2,1-3H3
• InChIKey: XPAUIEAWHPOIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[4-(1-pyrrolidinyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1210635
• LogD (pH = 7.4): 3.63733
• Log P: 3.851311
• 摩尔折射率: 157.7144 cm^3
• 极化性: 54.7479 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.88
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7