1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 835499
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)10-14-11-15(20-19-14)12-21-8-4-17(5-9-21,16(23)24)22-7-3-6-18-22/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: MCVVBFBEDWUOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0404613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0262892
• LogD (pH = 7.4): -1.2234898
• Log P: -1.0265621
• 摩尔折射率: 103.138 cm^3
• 极化性: 35.041187 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -5.28
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6