1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-4-(prop-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase编号: 429275
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CCC(=O)N(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-3-15-27-17-18-28(16-14-22(27)30)25(31)23-19(2)29(21-12-8-5-9-13-21)26-24(23)20-10-6-4-7-11-20/h3-13H,1,14-18H2,2H3
• InChIKey: FQADJGQLOMRDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• 别名: 4-allyl-1-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5047972
• LogD (pH = 7.4): 3.504824
• Log P: 3.5048242
• 摩尔折射率: 122.7987 cm^3
• 极化性: 47.957214 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.67
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5