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

• ChemBase编号: 340682
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: n1(ncc(c1)CN1CCC(=O)N(Cc2c(Cl)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN(C(=O)CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-22-9-5-4-8-21(22)28-16-18(14-25-28)15-26-11-10-23(29)27(13-12-26)17-19-6-2-3-7-20(19)24/h2-9,14,16H,10-13,15,17H2,1H3
• InChIKey: DTDKYRSGUPTYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-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): 1.2735195
• LogD (pH = 7.4): 2.946083
• Log P: 3.3551881
• 摩尔折射率: 119.2736 cm^3
• 极化性: 46.27666 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: 4.47
• LOG S: -1.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5