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

• ChemBase编号: 756100
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: c1(c2n(c3ccc(n4nnnc4C)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nnnn1c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H19N9/c1-13-21-23-24-27(13)15-5-3-14(4-6-15)25-10-8-20-18(25)17-11-16-12-19-7-2-9-26(16)22-17/h3-6,8,10-11,19H,2,7,9,12H2,1H3
• InChIKey: KAMIADLLSQQGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,2,3,4-tetrazole
• 别名: 2-{1-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.935775
• LogD (pH = 7.4): -0.3456682
• Log P: 1.1021647
• 摩尔折射率: 135.0369 cm^3
• 极化性: 39.664238 Å^3
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.59
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 3