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

• ChemBase编号: 448333
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(ncc(c1)CN1CCC(=O)N(CC2CCCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(=O)N(CC1)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-29-22-10-6-5-9-21(22)27-18-20(15-24-27)16-25-12-11-23(28)26(14-13-25)17-19-7-3-2-4-8-19/h5-6,9-10,15,18-19H,2-4,7-8,11-14,16-17H2,1H3
• InChIKey: VSDXLORJQBCOIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0134034
• LogD (pH = 7.4): 2.701848
• Log P: 3.1409538
• 摩尔折射率: 115.6012 cm^3
• 极化性: 45.145153 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5