1-(cyclopropylmethyl)-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 408507
• 分子式: C22H24N6O2S2
• 平均质量: 468.59496
• 单一同位素质量: 468.14021604
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)SC)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H24N6O2S2/c1-31-22-25-17(13-32-22)21(30)27-9-7-18-16(12-27)19(26-28(18)11-14-5-6-14)20(29)24-10-15-4-2-3-8-23-15/h2-4,8,13-14H,5-7,9-12H2,1H3,(H,24,29)
• InChIKey: UIEUAXUJLCYRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.322917
• LogD (pH = 7.4): 2.340655
• Log P: 2.3408864
• 摩尔折射率: 136.2905 cm^3
• 极化性: 47.064762 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -7.0
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6