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

• ChemBase编号: 702608
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCC(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN1CCNC(=O)CC1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O2/c1-29-20-7-5-19(6-8-20)27-15-17(14-26-11-9-21(28)24-10-12-26)22(25-27)16-3-2-4-18(23)13-16/h2-8,13,15H,9-12,14H2,1H3,(H,24,28)
• InChIKey: WBKKHUUVPPYDFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45291042
• LogD (pH = 7.4): 2.2226825
• Log P: 2.978772
• 摩尔折射率: 109.9401 cm^3
• 极化性: 43.570705 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: 3.58
• LOG S: -2.79
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4