1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 541361
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-19-15(9-14(18-19)12-5-3-2-4-6-12)16(22)20-8-7-17-10-13(21)11-20/h2-6,9,13,17,21H,7-8,10-11H2,1H3
• InChIKey: GYGAMXOUSJQFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2-methyl-5-phenylpyrazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.505566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9590746
• LogD (pH = 7.4): -0.22555722
• Log P: 0.48591182
• 摩尔折射率: 95.1928 cm^3
• 极化性: 33.30836 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.71
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2