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

• ChemBase编号: 433397
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2n[nH]c(c2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)9-14-10-15(20-19-14)11-21-6-3-17(4-7-21,16(23)24)22-8-5-18-12-22/h5,8,10,12-13H,3-4,6-7,9,11H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: WVNBNTJKECFJIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9882083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1062508
• LogD (pH = 7.4): -0.51207817
• Log P: -0.44830889
• 摩尔折射率: 92.0861 cm^3
• 极化性: 35.046608 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: 1.5
• LOG S: -4.97
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6