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

• ChemBase编号: 394181
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C18H25N7/c1-4-24-14(3)16(13(2)21-24)5-8-23-9-7-20-18(23)17-11-15-12-19-6-10-25(15)22-17/h7,9,11,19H,4-6,8,10,12H2,1-3H3
• InChIKey: XSQASHYAEQQQOM-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-pyrazolo[1,5-a]pyrazin-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-pyrazolo[1,5-a]pyrazin-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}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0316005
• LogD (pH = 7.4): 0.784166
• Log P: 1.3524914
• 摩尔折射率: 131.4598 cm^3
• 极化性: 37.51796 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: -0.02
• LOG S: -1.96
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5