1-[(1-propyl-1H-imidazol-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 419482
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(ccn2)CCC)ccn1
• Canonical SMILES: CCCn1ccnc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N7/c1-2-6-21-7-4-18-15(21)12-22-8-5-19-16(22)14-10-13-11-17-3-9-23(13)20-14/h4-5,7-8,10,17H,2-3,6,9,11-12H2,1H3
• InChIKey: IJHUJZNHSLHQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1-propylimidazol-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(1-propyl-1H-imidazol-2-yl)methyl]-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): -2.1998086
• LogD (pH = 7.4): 0.37130123
• Log P: 1.0059334
• 摩尔折射率: 109.7627 cm^3
• 极化性: 34.078926 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: -0.75
• LOG S: -1.13
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5