2-{5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 779901
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(n(nc(n1)CC(=O)N)CC(O)CC)Cc1sc(nc1C)C
• Canonical SMILES: CCC(Cn1nc(nc1Cc1sc(nc1C)C)CC(=O)N)O
• InChI: InChI=1S/C14H21N5O2S/c1-4-10(20)7-19-14(17-13(18-19)6-12(15)21)5-11-8(2)16-9(3)22-11/h10,20H,4-7H2,1-3H3,(H2,15,21)
• InChIKey: JNMOTQASDNJLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-hydroxybutyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-hydroxybutyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.653144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.614484
• LogD (pH = 7.4): 0.61803865
• Log P: 0.6180842
• 摩尔折射率: 95.3486 cm^3
• 极化性: 31.79737 Å^3
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.61
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 7