(1-methyl-1H-imidazol-2-yl)[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 323657
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2c[nH]nc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C14H19N5O2/c1-18-7-4-15-13(18)12(20)10-2-5-19(6-3-10)14(21)11-8-16-17-9-11/h4,7-10,12,20H,2-3,5-6H2,1H3,(H,16,17)
• InChIKey: FJGSOWQWAUJAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.973117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89403987
• LogD (pH = 7.4): -0.54029524
• Log P: -0.53111553
• 摩尔折射率: 78.6959 cm^3
• 极化性: 29.1391 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.54
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3