4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 361855
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ncc[nH]1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-16(2,3)13-4-9-22(20-13)17(15(23)24)5-10-21(11-6-17)12-14-18-7-8-19-14/h4,7-9H,5-6,10-12H2,1-3H3,(H,18,19)(H,23,24)
• InChIKey: NCUGQILXVQQUMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.334965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38415435
• LogD (pH = 7.4): -0.7819684
• Log P: -0.39702678
• 摩尔折射率: 101.7252 cm^3
• 极化性: 35.046345 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.15
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5