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

• ChemBase编号: 389595
• 分子式: C24H33FN4O3
• 平均质量: 444.5422232
• 单一同位素质量: 444.25366916
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C24H33FN4O3/c1-16(2)11-28-12-19(32-15-18-8-6-7-9-20(18)25)13-29(14-23(28)30)24(31)22-10-21(17(3)4)26-27(22)5/h6-10,16-17,19H,11-15H2,1-5H3
• InChIKey: AWTJFUAFGYJECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.4

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.43161
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0650568
• LogD (pH = 7.4): 3.0651286
• Log P: 3.0651293
• 摩尔折射率: 132.5217 cm^3
• 极化性: 46.05848 Å^3
• 极化表面积: 67.67 Å^2