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

• ChemBase编号: 668050
• 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(Cc2cc3nc(n(c3cc2)C)C)ccn1
• Canonical SMILES: Cn1c(C)nc2c1ccc(c2)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H23N7/c1-14-23-17-10-15(4-5-19(17)25(14)2)13-26-9-7-22-20(26)18-11-16-12-21-6-3-8-27(16)24-18/h4-5,7,9-11,21H,3,6,8,12-13H2,1-2H3
• InChIKey: ZTAFVHOOGKAEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1,2-dimethyl-5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,3-benzodiazole
• 别名: 2-{1-[(1,2-dimethyl-1H-benzimidazol-5-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): -2.3026915
• LogD (pH = 7.4): 0.14795132
• Log P: 1.6411893
• 摩尔折射率: 126.4249 cm^3
• 极化性: 41.517536 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: 0.33
• LOG S: -2.42
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 3