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

• ChemBase编号: 569773
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-9(2)14-17-11(5)13(22-14)15(21)19(6)7-12-18-16-8-20(12)10(3)4/h8-10H,7H2,1-6H3
• InChIKey: BVJQJFNJOXRVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2760373
• LogD (pH = 7.4): 1.2762023
• Log P: 1.2762043
• 摩尔折射率: 89.3306 cm^3
• 极化性: 32.85883 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.33
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5