4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 664574
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C16H19N5O3/c1-20-7-8-21(9-11(20)16(23)24)15(22)13-12(14(17)19-18-13)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,23,24)(H3,17,18,19)
• InChIKey: PKFRMVJTCZEHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8083838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2625158
• LogD (pH = 7.4): -2.4957216
• Log P: -2.2596464
• 摩尔折射率: 89.2151 cm^3
• 极化性: 34.434742 Å^3
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -4.38
• 极化表面积: 115.55 Å^2
• 可自由旋转的化学键: 3