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

• ChemBase编号: 675552
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N8/c1-13-20-14(2)24(21-13)9-4-7-23-10-6-19-17(23)16-11-15-12-18-5-3-8-25(15)22-16/h6,10-11,18H,3-5,7-9,12H2,1-2H3
• InChIKey: RZYXSBFAOXTZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 2-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-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): -2.7355852
• LogD (pH = 7.4): -1.0301512
• Log P: 0.420968
• 摩尔折射率: 129.6614 cm^3
• 极化性: 36.720726 Å^3
• 极化表面积: 78.38 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: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.9
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 5