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

• ChemBase编号: 737561
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-4-3-5-15(8-13)21-11-14(9-18-21)10-20-7-6-19(2)16(12-20)17(22)23/h3-5,8-9,11,16H,6-7,10,12H2,1-2H3,(H,22,23)
• InChIKey: ZKEHJGDGGRJMIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8272092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6759987
• LogD (pH = 7.4): -0.6978105
• Log P: -0.6759695
• 摩尔折射率: 89.8836 cm^3
• 极化性: 34.889885 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.45
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4