N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 433205
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCCn1ncnc1)C)C
• Canonical SMILES: CN(C(=O)CCCn1cncn1)C(c1nc(sc1C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-10(14-11(2)21-12(3)17-14)18(4)13(20)6-5-7-19-9-15-8-16-19/h8-10H,5-7H2,1-4H3
• InChIKey: XZRNUWDTGSBCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1575505
• LogD (pH = 7.4): 1.161036
• Log P: 1.1610806
• 摩尔折射率: 94.5798 cm^3
• 极化性: 31.289217 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: 0.17
• LOG S: -2.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6