1-[(2-methylphenyl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 471757
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H27N5O/c1-18-6-2-3-7-21(18)16-28-17-22(25-26-28)23(29)24-14-19-8-10-20(11-9-19)15-27-12-4-5-13-27/h2-3,6-11,17H,4-5,12-16H2,1H3,(H,24,29)
• InChIKey: VUACHPZMYFCAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[4-(1-pyrrolidinylmethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.68
• 极化表面积: 63.05 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.697692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44019175
• LogD (pH = 7.4): 1.8181138
• Log P: 3.7899585
• 摩尔折射率: 127.2716 cm^3
• 极化性: 43.65689 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7