2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 592157
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(nc(sc1)C)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C12H15N5OS/c1-8-14-9(7-19-8)12(18)13-6-11-16-15-10-4-2-3-5-17(10)11/h7H,2-6H2,1H3,(H,13,18)
• InChIKey: GMLWBBXABJEBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.495255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.048085257
• LogD (pH = 7.4): -0.047704563
• Log P: -0.047699675
• 摩尔折射率: 73.2545 cm^3
• 极化性: 26.662107 Å^3
• 极化表面积: 72.7 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: 0.48
• LOG S: -1.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3