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

• ChemBase编号: 678947
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(cc([nH]n1)N)C(=O)N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C19H24FN5O2/c1-12(2)16-11-24(19(27)15-9-17(21)23-22-15)8-7-18(26)25(16)10-13-3-5-14(20)6-4-13/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H3,21,22,23)
• InChIKey: FTLSYKCOJRZCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.658519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5766956
• LogD (pH = 7.4): 1.5765291
• Log P: 1.5767635
• 摩尔折射率: 100.8729 cm^3
• 极化性: 37.482952 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.45
• LOG S: -2.31
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4