1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 861668
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C17H20N4O3/c1-11-10-18-16(22)7-8-21(11)17(23)15-9-14(19-20-15)12-3-5-13(24-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: RCLAVKGAEBBQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.425753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74753565
• LogD (pH = 7.4): 0.7436334
• Log P: 0.74760735
• 摩尔折射率: 89.6748 cm^3
• 极化性: 34.973038 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.52
• LOG S: -2.16
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2