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

• ChemBase编号: 335910
• 分子式: C26H26N6O2S
• 平均质量: 486.58864
• 单一同位素质量: 486.1837951
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H26N6O2S/c1-18-29-22(17-35-18)26(34)31-13-11-23-21(16-31)24(25(33)28-15-20-9-5-6-12-27-20)30-32(23)14-10-19-7-3-2-4-8-19/h2-9,12,17H,10-11,13-16H2,1H3,(H,28,33)
• InChIKey: VPDDZQYPTCKGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(2-phenylethyl)-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: 13.839034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3660686
• LogD (pH = 7.4): 2.3838096
• Log P: 2.384041
• 摩尔折射率: 145.9246 cm^3
• 极化性: 50.426888 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: 2.27
• LOG S: -7.25
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7