4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 356882
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-12-20-14(2)16(21-13)23-10-7-19(8-11-23,17(25)26)24-9-6-15(22-24)18(3,4)5/h6,9,12H,7-8,10-11H2,1-5H3,(H,25,26)
• InChIKey: GQWLONRTIAFSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3,6-dimethylpyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8162196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.628842
• LogD (pH = 7.4): -0.9055524
• Log P: 2.0426166
• 摩尔折射率: 110.512 cm^3
• 极化性: 37.74589 Å^3
• 极化表面积: 84.14 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: 2.81
• LOG S: -3.81
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4