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

• ChemBase编号: 729426
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1CCN(C(CN1)C)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C18H24N4O/c1-13-9-14(2)18(22-7-4-6-20-22)16(10-13)12-21-8-5-17(23)19-11-15(21)3/h4,6-7,9-10,15H,5,8,11-12H2,1-3H3,(H,19,23)
• InChIKey: SRWZTUKYKALEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6557882
• LogD (pH = 7.4): 1.0338761
• Log P: 2.4040835
• 摩尔折射率: 92.9975 cm^3
• 极化性: 35.83274 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3