5-benzoyl-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 541287
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C22H23N5O2S/c28-21(24-12-19-23-9-11-30-19)20-17-14-26(22(29)16-4-2-1-3-5-16)10-8-18(17)27(25-20)13-15-6-7-15/h1-5,9,11,15H,6-8,10,12-14H2,(H,24,28)
• InChIKey: QXUUBPNVKCYBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-1-(cyclopropylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.700171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8517393
• LogD (pH = 7.4): 1.8519332
• Log P: 1.8519359
• 摩尔折射率: 126.4364 cm^3
• 极化性: 43.006863 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6