5-(4-fluorophenyl)-7-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 316100
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cc(N2CCCn3c(C2)cnc3)n2c(n1)ccn2
• InChI: InChI=1S/C19H17FN6/c20-15-4-2-14(3-5-15)17-10-19(26-18(23-17)6-7-22-26)24-8-1-9-25-13-21-11-16(25)12-24/h2-7,10-11,13H,1,8-9,12H2
• InChIKey: OPBLWQMGVANXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-7-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-7-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 8-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1889484
• LogD (pH = 7.4): 2.631693
• Log P: 2.6642003
• 摩尔折射率: 107.6741 cm^3
• 极化性: 37.08166 Å^3
• 极化表面积: 51.25 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: 0
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2