1-[(2-methylpyrimidin-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 691996
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)16-4-7-23(21-16)18(17(24)25)5-8-22(9-6-18)12-15-10-19-14(3)20-11-15/h4,7,10-11,13H,5-6,8-9,12H2,1-3H3,(H,24,25)
• InChIKey: BMQYHJLNDIUDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1580927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3246535
• LogD (pH = 7.4): -1.402919
• Log P: -1.3260528
• 摩尔折射率: 106.2311 cm^3
• 极化性: 36.36237 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