4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 336002
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C24H34N4O4/c1-6-19-11-22(26(4)25-19)24(30)28-14-21(13-27(12-17(2)3)23(29)15-28)32-16-18-8-7-9-20(10-18)31-5/h7-11,17,21H,6,12-16H2,1-5H3
• InChIKey: FTYNPFPJKWCOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-ethyl-2-methylpyrazole-3-carbonyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43161
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2216773
• LogD (pH = 7.4): 2.2217689
• Log P: 2.2217698
• 摩尔折射率: 134.194 cm^3
• 极化性: 47.05764 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5