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

• ChemBase编号: 352491
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)C
• InChI: InChI=1S/C23H26N4O2/c1-17-14-24-22(28)12-13-27(17)16-19-15-26(2)25-23(19)18-8-10-21(11-9-18)29-20-6-4-3-5-7-20/h3-11,15,17H,12-14,16H2,1-2H3,(H,24,28)
• InChIKey: SNJGQBMGHFXPCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.14

JChem

• 摩尔折射率: 124.4618 cm^3
• 极化性: 45.08639 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
• Acid pKa: 14.408266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44206926
• LogD (pH = 7.4): 2.2045975
• Log P: 3.252645