1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 837981
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C16H19FN4O/c1-11-8-18-15(22)5-6-21(11)10-13-9-19-20-16(13)12-3-2-4-14(17)7-12/h2-4,7,9,11H,5-6,8,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: BFZBXPOJENVDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.663983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98782355
• LogD (pH = 7.4): 0.78072983
• Log P: 1.7713838
• 摩尔折射率: 83.2214 cm^3
• 极化性: 32.62749 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3