N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 692866
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1cnn(c1)CCCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCCn1cncn1
• InChI: InChI=1S/C13H19N5OS/c1-11-12(20-10-15-11)5-7-17(2)13(19)4-3-6-18-9-14-8-16-18/h8-10H,3-7H2,1-2H3
• InChIKey: MJMAVDXLIBVHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 0.2938167
• LogD (pH = 7.4): 0.29438248
• Log P: 0.2943897
• 摩尔折射率: 90.3521 cm^3
• 极化性: 29.535034 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7