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

• ChemBase编号: 826862
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CCCC1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-16-8-3-6-12-18(16)14-24-15-19(21-22-24)20(25)23(2)13-7-11-17-9-4-5-10-17/h3,6,8,12,15,17H,4-5,7,9-11,13-14H2,1-2H3
• InChIKey: PGGVHPZFTYBMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-cyclopentylpropyl)-N-methyl-1-(2-methylbenzyl)-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): 4.4228654
• LogD (pH = 7.4): 4.4228654
• Log P: 4.4228654
• 摩尔折射率: 111.895 cm^3
• 极化性: 38.064537 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: 3.76
• LOG S: -4.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7