N-benzyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 839679
• 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(Cc1ncccc1C)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ncccc1C)Cc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C20H23N5O/c1-16-7-6-12-21-18(16)14-25(13-17-8-4-3-5-9-17)20(26)11-10-19-23-22-15-24(19)2/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: TWXHDBXDMWKJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: N-benzyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: N-benzyl-N-[(3-methylpyridin-2-yl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4753301
• LogD (pH = 7.4): 1.5317321
• Log P: 1.5325043
• 摩尔折射率: 102.6626 cm^3
• 极化性: 38.488194 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: 1.21
• LOG S: -1.48
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7