N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 645893
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(C(=O)NCc2c(N3CCN(c4c(OC)cccc4)CC3)nccc2)[nH]cnc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1cnc[nH]1
• InChI: InChI=1S/C21H24N6O2/c1-29-19-7-3-2-6-18(19)26-9-11-27(12-10-26)20-16(5-4-8-23-20)13-24-21(28)17-14-22-15-25-17/h2-8,14-15H,9-13H2,1H3,(H,22,25)(H,24,28)
• InChIKey: RAZFEQFQBWHPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3H-imidazole-4-carboxamide
• 别名: N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8115308
• LogD (pH = 7.4): 1.6101909
• Log P: 1.6389638
• 摩尔折射率: 113.075 cm^3
• 极化性: 41.55727 Å^3
• 极化表面积: 86.38 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.22
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5