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

• ChemBase编号: 818636
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C22H25N5O/c1-25(15-18-9-5-6-10-19(18)16-26-13-7-8-14-26)22(28)21-17-27(24-23-21)20-11-3-2-4-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3
• InChIKey: FCNSBNDXSVRZPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21676613
• LogD (pH = 7.4): 1.7946888
• Log P: 3.4336987
• 摩尔折射率: 111.9728 cm^3
• 极化性: 42.654556 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6