N-cyclopropyl-3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-[(2-methoxyphenyl)methyl]-2-methylpropanamide

• ChemBase编号: 537573
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1c(OC)cccc1)C1CC1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)C(Cn1nc(nc1C)C)C)C1CC1
• InChI: InChI=1S/C19H26N4O2/c1-13(11-23-15(3)20-14(2)21-23)19(24)22(17-9-10-17)12-16-7-5-6-8-18(16)25-4/h5-8,13,17H,9-12H2,1-4H3
• InChIKey: PUSQHTHIBNSPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-[(2-methoxyphenyl)methyl]-2-methylpropanamide
• IUPAC传统名: N-cyclopropyl-3-(dimethyl-1,2,4-triazol-1-yl)-N-[(2-methoxyphenyl)methyl]-2-methylpropanamide
• 别名: N-cyclopropyl-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-(2-methoxybenzyl)-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2886434
• LogD (pH = 7.4): 2.2895706
• Log P: 2.2895823
• 摩尔折射率: 108.4617 cm^3
• 极化性: 37.103405 Å^3
• 极化表面积: 60.25 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: 2.21
• LOG S: -3.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7