N-cyclopentyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]propanamide

• ChemBase编号: 607149
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1c(C)cccc1)C1CCCC1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1C)CCc1nncn1C
• InChI: InChI=1S/C19H26N4O/c1-15-7-3-4-8-16(15)13-23(17-9-5-6-10-17)19(24)12-11-18-21-20-14-22(18)2/h3-4,7-8,14,17H,5-6,9-13H2,1-2H3
• InChIKey: YVLQGDBGHDDVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]propanamide
• IUPAC传统名: N-cyclopentyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-[(2-methylphenyl)methyl]propanamide
• 别名: N-cyclopentyl-N-(2-methylbenzyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2987595
• LogD (pH = 7.4): 2.2989314
• Log P: 2.2989335
• 摩尔折射率: 97.1423 cm^3
• 极化性: 36.431755 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: 2.47
• LOG S: -3.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6