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

• ChemBase编号: 699539
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccnc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H25N5O2/c1-13(2)16-19-7-4-15(21-16)12-22-8-5-18(6-9-22,17(24)25)23-11-14(3)10-20-23/h4,7,10-11,13H,5-6,8-9,12H2,1-3H3,(H,24,25)
• InChIKey: JMFZFGKWNCJOOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.938651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85656136
• LogD (pH = 7.4): -1.084676
• Log P: -0.85543364
• 摩尔折射率: 106.1586 cm^3
• 极化性: 36.36535 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5