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

• ChemBase编号: 439484
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c2nccnc2ccc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)N(C)C
• InChI: InChI=1S/C27H30N6O2/c1-31(2)27(34)26-22-18-32(17-20-5-4-6-23-25(20)29-14-13-28-23)15-12-24(22)33(30-26)16-11-19-7-9-21(35-3)10-8-19/h4-10,13-14H,11-12,15-18H2,1-3H3
• InChIKey: JKXKNKWIFOTIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinoxalin-5-ylmethyl)-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-(quinoxalin-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(5-quinoxalinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99120206
• LogD (pH = 7.4): 2.4625828
• Log P: 2.6633022
• 摩尔折射率: 147.1372 cm^3
• 极化性: 52.700413 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -4.34
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6