3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 351086
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1cnccc1)CCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CCc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C20H23N5O/c1-24-16-22-23-19(24)9-10-20(26)25(15-18-8-5-12-21-14-18)13-11-17-6-3-2-4-7-17/h2-8,12,14,16H,9-11,13,15H2,1H3
• InChIKey: GXNTYQBSCAJPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1538239
• LogD (pH = 7.4): 1.2252604
• Log P: 1.2262722
• 摩尔折射率: 102.8986 cm^3
• 极化性: 38.566055 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.51
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8