1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 496681
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1(nc(c(c1)CN1CCC(=O)NCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCNC(=O)CC1)c1ccccc1C
• InChI: InChI=1S/C23H25FN4O2/c1-16-5-3-4-6-20(16)28-15-18(14-27-11-9-22(29)25-10-12-27)23(26-28)17-7-8-21(30-2)19(24)13-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,29)
• InChIKey: GZFMOWWKXOFRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.601288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0119393
• LogD (pH = 7.4): 2.7775307
• Log P: 3.4921935
• 摩尔折射率: 114.9813 cm^3
• 极化性: 45.33603 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4