4-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 316607
• 分子式: C12H11N5OS
• 平均质量: 273.31364
• 单一同位素质量: 273.068431
• SMILES: c1(c(nns1)C)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(c1snnc1C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C12H11N5OS/c1-8-11(19-16-15-8)12(18)13-6-9-7-14-17-5-3-2-4-10(9)17/h2-5,7H,6H2,1H3,(H,13,18)
• InChIKey: KHTDTVYHSVHJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.381239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1544573
• LogD (pH = 7.4): 1.1541175
• Log P: 1.1545197
• 摩尔折射率: 83.2392 cm^3
• 极化性: 26.965857 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.42
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3