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

• ChemBase编号: 551156
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(ncc(c1)CN1CCC(=O)NCC1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C17H22N4O2/c1-13-9-18-17(22)7-8-20(13)11-14-10-19-21(12-14)15-5-3-4-6-16(15)23-2/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: VKHGWLMDTJZLBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.058023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0848148
• LogD (pH = 7.4): 0.65219164
• Log P: 1.2195694
• 摩尔折射率: 89.3783 cm^3
• 极化性: 34.819073 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4