1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 592653
• 分子式: C14H16ClN5O3
• 平均质量: 337.76154
• 单一同位素质量: 337.09416708
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2c(c[nH]n2)Cl)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1n[nH]cc1Cl)C(=O)O
• InChI: InChI=1S/C14H16ClN5O3/c1-9-6-17-20(8-9)14(13(22)23)2-4-19(5-3-14)12(21)11-10(15)7-16-18-11/h6-8H,2-5H2,1H3,(H,16,18)(H,22,23)
• InChIKey: WFRGCRXYJVADBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3963087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0876029
• LogD (pH = 7.4): -2.3869545
• Log P: 0.8378262
• 摩尔折射率: 94.64 cm^3
• 极化性: 31.089333 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.4
• LOG S: -2.0
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3