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

• ChemBase编号: 639924
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H22N8/c1-12-19-13(2)23(20-12)9-8-22-7-5-18-16(22)15-10-14-11-17-4-3-6-24(14)21-15/h5,7,10,17H,3-4,6,8-9,11H2,1-2H3
• InChIKey: HWSKRHWIXPKSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 2-{1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.806307
• LogD (pH = 7.4): -1.1031569
• Log P: 0.34791255
• 摩尔折射率: 124.796 cm^3
• 极化性: 34.88178 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -0.61
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4