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

• ChemBase编号: 455305
• 分子式: C24H33N5O4S
• 平均质量: 487.61492
• 单一同位素质量: 487.22532556
• SMILES: c12c(nn(c1CCN(C(=O)c1sc(cc1)C(=O)C)C2)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccc(s1)C(=O)C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C24H33N5O4S/c1-4-27-10-5-6-17(27)14-25-23(31)22-18-15-28(11-9-19(18)29(26-22)12-13-33-3)24(32)21-8-7-20(34-21)16(2)30/h7-8,17H,4-6,9-15H2,1-3H3,(H,25,31)
• InChIKey: OALUUQINNWYYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetylthiophene-2-carbonyl)-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-(5-acetylthiophene-2-carbonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(5-acetyl-2-thienyl)carbonyl]-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: 13.896195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7882406
• LogD (pH = 7.4): -0.024320818
• Log P: 1.0119361
• 摩尔折射率: 143.4456 cm^3
• 极化性: 49.52598 Å^3
• 极化表面积: 96.77 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: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.27
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7