N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 597198
• 分子式: C22H27N7O
• 平均质量: 405.49608
• 单一同位素质量: 405.22770852
• SMILES: n1(C(C(=O)NCc2c(N3CCN(c4c(C)cccc4)CC3)nccc2)C)ncnc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N7O/c1-17-6-3-4-8-20(17)27-10-12-28(13-11-27)21-19(7-5-9-24-21)14-25-22(30)18(2)29-16-23-15-26-29/h3-9,15-16,18H,10-14H2,1-2H3,(H,25,30)
• InChIKey: GLAXYQRTGJETRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.906261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9560779
• LogD (pH = 7.4): 2.615964
• Log P: 2.6390305
• 摩尔折射率: 130.2205 cm^3
• 极化性: 43.799988 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.53
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6