1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 706605
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n[nH]c3c2CCCCC3)ccn1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H23N7/c1-2-4-14-15(5-3-1)21-22-17(14)12-24-8-7-20-18(24)16-10-13-11-19-6-9-25(13)23-16/h7-8,10,19H,1-6,9,11-12H2,(H,21,22)
• InChIKey: COPUEMGVDLCIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 3-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 16.108057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3789288
• LogD (pH = 7.4): 1.4266919
• Log P: 1.9948031
• 摩尔折射率: 118.5915 cm^3
• 极化性: 36.948112 Å^3
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.1
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3