2-methyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 449585
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C17H22N4O/c1-14-11-18-17(22)7-10-20(14)12-15-5-2-3-6-16(15)13-21-9-4-8-19-21/h2-6,8-9,14H,7,10-13H2,1H3,(H,18,22)
• InChIKey: FRCNIMOTGJYDQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4959915
• LogD (pH = 7.4): 0.23952177
• Log P: 1.4437554
• 摩尔折射率: 98.0694 cm^3
• 极化性: 33.382626 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4