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

• ChemBase编号: 561757
• 分子式: C22H29FN4O3
• 平均质量: 416.4890632
• 单一同位素质量: 416.22236903
• SMILES: c1(n(nc(c1)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
• InChI: InChI=1S/C22H29FN4O3/c1-15(2)10-26-11-18(30-14-17-7-5-6-8-19(17)23)12-27(13-21(26)28)22(29)20-9-16(3)24-25(20)4/h5-9,15,18H,10-14H2,1-4H3
• InChIKey: PGURGMOEJWXOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.43161
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.821489
• LogD (pH = 7.4): 1.8216058
• Log P: 1.8216072
• 摩尔折射率: 123.3203 cm^3
• 极化性: 42.393326 Å^3
• 极化表面积: 67.67 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: 3.98
• LOG S: -4.46
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5