4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 364376
• 分子式: C15H20ClN5O3
• 平均质量: 353.804
• 单一同位素质量: 353.12546721
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H20ClN5O3/c1-9-6-11(18-24-9)13-10(14(16)20(3)17-13)7-21-5-4-19(2)12(8-21)15(22)23/h6,12H,4-5,7-8H2,1-3H3,(H,22,23)
• InChIKey: ICSSWXPPRHZPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7734888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5384327
• LogD (pH = 7.4): -1.5597882
• Log P: -1.5387545
• 摩尔折射率: 101.1739 cm^3
• 极化性: 35.304657 Å^3
• 极化表面积: 87.63 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: 7
• 质子供体: 1
• Log P: -0.43
• LOG S: -3.48
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4