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

• ChemBase编号: 786616
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C(=O)Cc1cscc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)Cc1cscc1)C(=O)N(C)C
• InChI: InChI=1S/C24H28N4O3S/c1-26(2)24(30)23-20-15-27(22(29)14-18-10-13-32-16-18)11-9-21(20)28(25-23)12-8-17-4-6-19(31-3)7-5-17/h4-7,10,13,16H,8-9,11-12,14-15H2,1-3H3
• InChIKey: DIVGNPZOQYBKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[2-(thiophen-3-yl)acetyl]-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-[2-(thiophen-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3-thienylacetyl)-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): 2.454672
• LogD (pH = 7.4): 2.4546728
• Log P: 2.4546728
• 摩尔折射率: 137.2311 cm^3
• 极化性: 47.248444 Å^3
• 极化表面积: 67.67 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: 3.13
• LOG S: -5.07
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6