N-methyl-1-(naphthalen-1-ylmethyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 792695
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H22N4O/c1-26(15-14-18-8-3-2-4-9-18)23(28)22-17-27(25-24-22)16-20-12-7-11-19-10-5-6-13-21(19)20/h2-13,17H,14-16H2,1H3
• InChIKey: PHYIUFXTCGYDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-N-(2-phenylethyl)-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): 4.4311566
• LogD (pH = 7.4): 4.431157
• Log P: 4.431157
• 摩尔折射率: 122.2486 cm^3
• 极化性: 43.11308 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6