3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)cinnoline

• ChemBase编号: 472374
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2n(c3c4c(nnc(c4)C)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nnc2c(c1)c(ccc2)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H19N7/c1-13-10-15-16(23-22-13)4-2-5-18(15)25-9-7-21-19(25)17-11-14-12-20-6-3-8-26(14)24-17/h2,4-5,7,9-11,20H,3,6,8,12H2,1H3
• InChIKey: ICZHMASMDLDXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)cinnoline
• IUPAC传统名: 3-methyl-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)cinnoline
• 别名: 2-[1-(3-methyl-5-cinnolinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7876115
• LogD (pH = 7.4): -0.19690427
• Log P: 1.2509305
• 摩尔折射率: 132.0374 cm^3
• 极化性: 40.112 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.45
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 2