5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 522455
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C1Cc2c(C1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C1Cc2c(C1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C27H32N4O2/c1-29(2)27(32)26-24-18-30(22-16-20-6-4-5-7-21(20)17-22)14-13-25(24)31(28-26)15-12-19-8-10-23(33-3)11-9-19/h4-11,22H,12-18H2,1-3H3
• InChIKey: XQHDBIGATGVQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0563738
• LogD (pH = 7.4): 2.8301444
• Log P: 3.7257864
• 摩尔折射率: 143.4796 cm^3
• 极化性: 49.77187 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5