N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3-(thiophen-3-yl)propanamide

• ChemBase编号: 579425
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1cscc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1cscc1
• InChI: InChI=1S/C14H20N4OS/c1-11(2)18-10-15-16-13(18)8-17(3)14(19)5-4-12-6-7-20-9-12/h6-7,9-11H,4-5,8H2,1-3H3
• InChIKey: RWXPSDMFVLUNNK-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}-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(thiophen-3-yl)propanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1920788
• LogD (pH = 7.4): 1.1921898
• Log P: 1.1921911
• 摩尔折射率: 81.8627 cm^3
• 极化性: 30.388577 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6