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

• ChemBase编号: 782346
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(N2CCN(c3c(C)cccc3)CC2)nccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)c1ccnn1C
• InChI: InChI=1S/C22H26N6O/c1-17-6-3-4-8-19(17)27-12-14-28(15-13-27)21-18(7-5-10-23-21)16-24-22(29)20-9-11-25-26(20)2/h3-11H,12-16H2,1-2H3,(H,24,29)
• InChIKey: WEHFJJSEGZCNOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1736581
• LogD (pH = 7.4): 2.8333259
• Log P: 2.8563867
• 摩尔折射率: 127.6016 cm^3
• 极化性: 42.54784 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.9
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5