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

• ChemBase编号: 816721
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-5-6-13-16-11(8-21-13)14(20)18(4)7-12-17-15-9-19(12)10(2)3/h8-10H,5-7H2,1-4H3
• InChIKey: RXYIRGFIBJKODP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.299713
• LogD (pH = 7.4): 1.299826
• Log P: 1.2998276
• 摩尔折射率: 84.6095 cm^3
• 极化性: 31.103626 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6