N-[(2-chlorophenyl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 830709
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1c(Cl)cccc1)C(C)C)C
• Canonical SMILES: CC(N(C(=O)CCc1[nH]nc(n1)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H21ClN4O/c1-11(2)21(10-13-6-4-5-7-14(13)17)16(22)9-8-15-18-12(3)19-20-15/h4-7,11H,8-10H2,1-3H3,(H,18,19,20)
• InChIKey: LILVUAXOHWDBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-isopropyl-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-(2-chlorobenzyl)-N-isopropyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.288045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8821802
• LogD (pH = 7.4): 2.8769498
• Log P: 2.8823774
• 摩尔折射率: 89.0783 cm^3
• 极化性: 33.587185 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.23
• LOG S: -3.44
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6