1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 817425
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1scc3c1CCCC3)C2)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1scc2c1CCCC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C25H28N4O2S/c1-27(2)24(30)22-20-15-28(25(31)23-19-11-7-6-10-18(19)16-32-23)13-12-21(20)29(26-22)14-17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: MUVNKDHDMASAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9282105
• LogD (pH = 7.4): 3.928211
• Log P: 3.928211
• 摩尔折射率: 139.2278 cm^3
• 极化性: 47.384636 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4