1-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-3-methylbut-2-en-1-one

• ChemBase编号: 430225
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(n(nc1)C)C)CN1CC(CN(C(=O)C=C(C)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C=C(C)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)7-16(22)20-6-5-19(10-15(21)11-20)9-14-8-17-18(4)13(14)3/h7-8,15,21H,5-6,9-11H2,1-4H3
• InChIKey: YCMAUKNGPMIGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-3-methylbut-2-en-1-one
• IUPAC传统名: 1-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-3-methylbut-2-en-1-one
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methylbut-2-enoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3215249
• LogD (pH = 7.4): 0.16296405
• Log P: 0.37203223
• 摩尔折射率: 99.5408 cm^3
• 极化性: 33.304134 Å^3
• 极化表面积: 61.6 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: 1
• Log P: -0.07
• LOG S: -2.69
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3