1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 828116
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c2n(C(c3cc(c(cc3)OC)F)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc(cc1F)C(n1ccnc1c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C19H22FN5O/c1-13(14-4-5-18(26-2)16(20)10-14)24-9-7-22-19(24)17-11-15-12-21-6-3-8-25(15)23-17/h4-5,7,9-11,13,21H,3,6,8,12H2,1-2H3
• InChIKey: HBKWWPFSKXIYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66613394
• LogD (pH = 7.4): 0.9607099
• Log P: 2.409796
• 摩尔折射率: 119.2754 cm^3
• 极化性: 37.67797 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.48
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4