2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 625065
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)c1[nH]c2c(n1)C(=O)NCCC2)C
• InChI: InChI=1S/C18H18FN5O/c1-10-15(11(2)24(23-10)13-7-5-12(19)6-8-13)17-21-14-4-3-9-20-18(25)16(14)22-17/h5-8H,3-4,9H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: RWOGUCOCTKCTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.342025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1464477
• LogD (pH = 7.4): 2.106752
• Log P: 2.1477156
• 摩尔折射率: 103.9789 cm^3
• 极化性: 35.316166 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2