4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 500036
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(CC1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccnc(n1)C(C)C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)18-22-10-6-16(23-18)14-25-12-8-21(9-13-25,19(27)28)26-11-7-17(24-26)20(3,4)5/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H,27,28)
• InChIKey: OZDGLJKBVJTCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.166631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6304919
• LogD (pH = 7.4): 0.3909926
• Log P: 0.6303185
• 摩尔折射率: 119.4113 cm^3
• 极化性: 41.875427 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.96
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6