1-[(4-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 536090
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H27N5O4/c1-27-22(9-11-26-27)24(31)29-15-21(33-17-19-4-3-10-25-12-19)14-28(23(30)16-29)13-18-5-7-20(32-2)8-6-18/h3-12,21H,13-17H2,1-2H3
• InChIKey: KQKZQKIJNFUJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386826
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59219927
• LogD (pH = 7.4): 0.65153587
• Log P: 0.6523614
• 摩尔折射率: 133.6871 cm^3
• 极化性: 46.633488 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.98
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6