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

• ChemBase编号: 532810
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1sc2c(c1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cc2c(s1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C27H30N4O2S/c1-29(2)27(32)26-23-18-30(17-22-16-20-6-4-5-7-25(20)34-22)14-13-24(23)31(28-26)15-12-19-8-10-21(33-3)11-9-19/h4-11,16H,12-15,17-18H2,1-3H3
• InChIKey: GIBYFMKDXMABAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzothiophen-2-ylmethyl)-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-(1-benzothiophen-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1-benzothien-2-ylmethyl)-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): 2.3444767
• LogD (pH = 7.4): 3.986008
• Log P: 4.345934
• 摩尔折射率: 148.869 cm^3
• 极化性: 53.138924 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6