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

• ChemBase编号: 440963
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-18(2,3)15-5-9-24(22-15)19(17(25)26)6-10-23(11-7-19)16-12-14(13-20)4-8-21-16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,25,26)
• InChIKey: WWJJQKLGVCUAFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4297264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0260195
• LogD (pH = 7.4): -0.23244649
• Log P: 2.8428059
• 摩尔折射率: 109.2075 cm^3
• 极化性: 36.941216 Å^3
• 极化表面积: 95.04 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: 1
• Log P: 2.16
• LOG S: -3.49
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 4