5-(1-benzothiophen-2-ylmethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 493124
• 分子式: C26H35N5O2S
• 平均质量: 481.6534
• 单一同位素质量: 481.25114639
• SMILES: c12c(nn(c1CCN(C2)Cc1sc2c(c1)cccc2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cc2c(s1)cccc2)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C26H35N5O2S/c1-3-30-11-6-8-20(30)16-27-26(32)25-22-18-29(12-10-23(22)31(28-25)13-14-33-2)17-21-15-19-7-4-5-9-24(19)34-21/h4-5,7,9,15,20H,3,6,8,10-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: YZNOOJPTSGPTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzothiophen-2-ylmethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-benzothiophen-2-ylmethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1-benzothien-2-ylmethyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.089662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7374104
• LogD (pH = 7.4): 1.6565309
• Log P: 3.0608363
• 摩尔折射率: 149.1639 cm^3
• 极化性: 53.6406 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.69
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7