N-methyl-1-(2-phenylethyl)-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 849588
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C19H21N5O/c1-23(13-11-17-9-5-6-12-20-17)19(25)18-15-24(22-21-18)14-10-16-7-3-2-4-8-16/h2-9,12,15H,10-11,13-14H2,1H3
• InChIKey: NWIVSCFBVDHJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-phenylethyl)-N-[2-(2-pyridinyl)ethyl]-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): 2.4985194
• LogD (pH = 7.4): 2.541908
• Log P: 2.5424924
• 摩尔折射率: 107.8187 cm^3
• 极化性: 36.440865 Å^3
• 极化表面积: 63.91 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: 0.72
• LOG S: -0.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7