7-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-5-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 713764
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-12-17-14-24(10-5-11-25(17)23-15)20-13-18(16-6-3-2-4-7-16)22-19-8-9-21-26(19)20/h2-4,6-9,12-13H,5,10-11,14H2,1H3
• InChIKey: VANWJCFNTNBSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-5-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-5-phenylpyrazolo[1,5-a]pyrimidine
• 别名: 2-methyl-5-(5-phenylpyrazolo[1,5-a]pyrimidin-7-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: 0
• LogD (pH = 5.5): 2.9747007
• LogD (pH = 7.4): 2.975512
• Log P: 2.9755225
• 摩尔折射率: 123.1011 cm^3
• 极化性: 39.20313 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: 2.59
• LOG S: -3.92
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2