2-methyl-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: 861355
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCn2c(C1)cc(n2)C)c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-15-11-18-14-25(9-6-10-26(18)23-15)21-13-19(17-7-4-3-5-8-17)22-20-12-16(2)24-27(20)21/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
• InChIKey: USMDWNKHRRGEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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: 2-methyl-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-(2-methyl-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): 3.1057916
• LogD (pH = 7.4): 3.1068788
• Log P: 3.1068926
• 摩尔折射率: 127.6926 cm^3
• 极化性: 40.966236 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: 3.05
• LOG S: -4.42
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 2