7-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 338269
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1F)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H20FN5O2/c1-12-23-17-8-10-26(9-7-14(17)19(27)25(12)2)20(28)15-11-22-24-18(15)13-5-3-4-6-16(13)21/h3-6,11H,7-10H2,1-2H3,(H,22,24)
• InChIKey: UTSOVSJONZENBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[3-(2-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.491892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1214519
• LogD (pH = 7.4): 1.1180345
• Log P: 1.1215091
• 摩尔折射率: 104.4366 cm^3
• 极化性: 39.259125 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2