4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrazine-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 692324
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1nccnc1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O3/c1-17(2,3)14-4-9-23(21-14)18(16(25)26)5-10-22(11-6-18)15(24)13-12-19-7-8-20-13/h4,7-9,12H,5-6,10-11H2,1-3H3,(H,25,26)
• InChIKey: HNTRXBWBQSUFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0504359
• LogD (pH = 7.4): -2.321163
• Log P: 0.81279284
• 摩尔折射率: 105.0867 cm^3
• 极化性: 35.965008 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.41
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4