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

• ChemBase编号: 333438
• 分子式: C22H27N7O
• 平均质量: 405.49608
• 单一同位素质量: 405.22770852
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CCn2ncnc2)cccn1
• Canonical SMILES: O=C(CCn1cncn1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N7O/c1-18-5-2-3-7-20(18)27-11-13-28(14-12-27)22-19(6-4-9-24-22)15-25-21(30)8-10-29-17-23-16-26-29/h2-7,9,16-17H,8,10-15H2,1H3,(H,25,30)
• InChIKey: MTSPJGIUIXXTCM-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)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.047196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6242703
• LogD (pH = 7.4): 2.2842114
• Log P: 2.3072789
• 摩尔折射率: 130.426 cm^3
• 极化性: 43.800465 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.75
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7