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

• ChemBase编号: 512724
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CC(CN(CC2)C2CCCCC2)O)n(ncc1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccnn1C)C1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-18-15(7-8-17-18)16(22)20-10-9-19(11-14(21)12-20)13-5-3-2-4-6-13/h7-8,13-14,21H,2-6,9-12H2,1H3
• InChIKey: JZQDMXHRJYYOOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2892253
• LogD (pH = 7.4): -0.54956686
• Log P: 0.6351546
• 摩尔折射率: 96.7375 cm^3
• 极化性: 32.70106 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.44
• LOG S: -2.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2