4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 620889
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OC)Cc2ccc(cc2)OC)cn(nc1)CC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C20H26N4O4/c1-4-24-11-16(9-21-24)20(26)23-13-18(28-3)12-22(19(25)14-23)10-15-5-7-17(27-2)8-6-15/h5-9,11,18H,4,10,12-14H2,1-3H3
• InChIKey: IEVQCSHXXZBHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(1-ethylpyrazole-4-carbonyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-6-methoxy-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388556
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5823547
• LogD (pH = 7.4): 0.58236736
• Log P: 0.58236754
• 摩尔折射率: 116.1025 cm^3
• 极化性: 39.79477 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.34
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3