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

• ChemBase编号: 416610
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)18-12-24(20(27)17-10-14(3)22-23-17)9-8-19(26)25(18)11-15-4-6-16(21)7-5-15/h4-7,10,13,18H,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: FRVIANLRQLLJSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9817361
• LogD (pH = 7.4): 1.9804026
• Log P: 1.9819194
• 摩尔折射率: 101.7602 cm^3
• 极化性: 38.082386 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4