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

• ChemBase编号: 355935
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(OCc2ccccc2F)CN(C(=O)C1)CC(C)C)C
• InChI: InChI=1S/C23H31FN4O3/c1-5-28-21(10-17(4)25-28)23(30)27-13-19(12-26(11-16(2)3)22(29)14-27)31-15-18-8-6-7-9-20(18)24/h6-10,16,19H,5,11-15H2,1-4H3
• InChIKey: BPDXTODPSIZKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-ethyl-5-methylpyrazole-3-carbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 4-[(1-ethyl-3-methyl-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): 2.1783047
• LogD (pH = 7.4): 2.1784139
• Log P: 2.1784153
• 摩尔折射率: 128.0689 cm^3
• 极化性: 44.2256 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.99
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5