4-methyl-2-(propan-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 558027
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6OS/c1-10(2)17-20-11(3)14(25-17)16(24)19-8-6-13-21-15(23-22-13)12-5-4-7-18-9-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,24)(H,21,22,23)
• InChIKey: NYTSBGOZMHQUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.985346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.199295
• LogD (pH = 7.4): 2.1103075
• Log P: 2.2075431
• 摩尔折射率: 108.0139 cm^3
• 极化性: 36.76438 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6