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

• ChemBase编号: 392877
• 分子式: C22H24N6O2S
• 平均质量: 436.52996
• 单一同位素质量: 436.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H24N6O2S/c1-14-25-18(13-31-14)22(30)27-9-7-19-17(12-27)20(26-28(19)11-15-5-6-15)21(29)24-10-16-4-2-3-8-23-16/h2-4,8,13,15H,5-7,9-12H2,1H3,(H,24,29)
• InChIKey: FJTCRDZVFCLYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-methyl-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-methyl-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-methyl-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): 1.1335117
• LogD (pH = 7.4): 1.1512525
• Log P: 1.151484
• 摩尔折射率: 128.499 cm^3
• 极化性: 43.906128 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -6.08
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6