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

• ChemBase编号: 556328
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nn(c3c2cc(cc3)C)C)ccn1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1nn3c(c1)CNCCC3)nn2C
• InChI: InChI=1S/C20H23N7/c1-14-4-5-19-16(10-14)18(23-25(19)2)13-26-9-7-22-20(26)17-11-15-12-21-6-3-8-27(15)24-17/h4-5,7,9-11,21H,3,6,8,12-13H2,1-2H3
• InChIKey: DYGPBMBDDQXKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]indazole
• 别名: 2-{1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0284518
• LogD (pH = 7.4): 0.6006689
• Log P: 2.0498216
• 摩尔折射率: 137.9271 cm^3
• 极化性: 41.514633 Å^3
• 极化表面积: 65.49 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.45
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 3