N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 432961
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: n1c(C(=O)NC(c2ccc(cc2)C)c2ccncc2)scc1C(C)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C20H21N3OS/c1-13(2)17-12-25-20(22-17)19(24)23-18(16-8-10-21-11-9-16)15-6-4-14(3)5-7-15/h4-13,18H,1-3H3,(H,23,24)
• InChIKey: UOEOOSSZLQPZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: 4-isopropyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1,3-thiazole-2-carboxamide
• 别名: 4-isopropyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.156973
• LogD (pH = 7.4): 4.261688
• Log P: 4.2632546
• 摩尔折射率: 100.2913 cm^3
• 极化性: 38.281982 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.88
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5