N-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-N-propyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 560600
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)Cc1ccccc1C)CC1CC1
• InChI: InChI=1S/C18H24N4O/c1-3-10-21(11-15-8-9-15)18(23)17-13-22(20-19-17)12-16-7-5-4-6-14(16)2/h4-7,13,15H,3,8-12H2,1-2H3
• InChIKey: WCRHEBIDFBVIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-N-propyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[(2-methylphenyl)methyl]-N-propyl-1,2,3-triazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-(2-methylbenzyl)-N-propyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6018748
• LogD (pH = 7.4): 3.6018748
• Log P: 3.6018748
• 摩尔折射率: 102.6866 cm^3
• 极化性: 34.38198 Å^3
• 极化表面积: 51.02 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: 2.64
• LOG S: -3.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5