4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 590498
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1CCC2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-19(2,3)16-7-10-25(23-16)20(18(26)27)8-11-24(12-9-20)17-14-5-4-6-15(14)21-13-22-17/h7,10,13H,4-6,8-9,11-12H2,1-3H3,(H,26,27)
• InChIKey: SHBZNUGYRGXIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7248034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5476387
• LogD (pH = 7.4): 0.2716107
• Log P: 1.7044097
• 摩尔折射率: 114.7645 cm^3
• 极化性: 38.857494 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: 2.76
• LOG S: -3.86
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4