1-methyl-4-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 506336
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-24-11-12-25(15-19(24)21(27)28)13-17-14-26(18-5-3-2-4-6-18)23-20(17)16-7-9-22-10-8-16/h2-10,14,19H,11-13,15H2,1H3,(H,27,28)
• InChIKey: UTHBAGFFFLSUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.30531615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39325923
• LogD (pH = 7.4): -0.38915333
• Log P: -0.3811148
• 摩尔折射率: 107.4497 cm^3
• 极化性: 43.198223 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.96
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5