6-(benzyloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 338974
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C22H30N4O3/c1-16(2)11-25-12-19(29-15-18-8-6-5-7-9-18)13-26(14-21(25)27)22(28)20-10-17(3)23-24(20)4/h5-10,16,19H,11-15H2,1-4H3
• InChIKey: JDJFROVPFSRWHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-(2,5-dimethylpyrazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-isobutyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43161
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6787871
• LogD (pH = 7.4): 1.6789038
• Log P: 1.6789054
• 摩尔折射率: 123.1039 cm^3
• 极化性: 42.689247 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5