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

• ChemBase编号: 669203
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccnc1c1cc2n(n1)CCCNC2)C
• InChI: InChI=1S/C19H27N7/c1-4-25-15(3)17(14(2)22-25)6-10-24-11-8-21-19(24)18-12-16-13-20-7-5-9-26(16)23-18/h8,11-12,20H,4-7,9-10,13H2,1-3H3
• InChIKey: WDIBTWKWPUTXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-pyrazole
• IUPAC传统名: 1-ethyl-3,5-dimethyl-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]pyrazole
• 别名: 2-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-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): -1.6769981
• LogD (pH = 7.4): -0.036937047
• Log P: 1.412451
• 摩尔折射率: 136.3252 cm^3
• 极化性: 39.35968 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.08
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5