1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 675471
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2c(c(n[nH]2)C)Cl)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1[nH]nc(c1Cl)C)n1cccn1
• InChI: InChI=1S/C14H18ClN5O2/c1-10-12(15)11(18-17-10)9-19-7-3-14(4-8-19,13(21)22)20-6-2-5-16-20/h2,5-6H,3-4,7-9H2,1H3,(H,17,18)(H,21,22)
• InChIKey: MLNUSQAZZRQTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9837368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9007982
• LogD (pH = 7.4): -2.240904
• Log P: -1.8974141
• 摩尔折射率: 94.1107 cm^3
• 极化性: 31.49451 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.41
• LOG S: -4.83
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4