2-[5-(1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 767289
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2ncc[nH]2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H17N7O/c1-23-15-5-3-2-4-13(15)21-17(23)14-10-12-11-24(8-9-25(12)22-14)18(26)16-19-6-7-20-16/h2-7,10H,8-9,11H2,1H3,(H,19,20)
• InChIKey: JMWRXOBFUIFYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(1H-imidazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1-methyl-1,3-benzodiazole
• 别名: 5-(1H-imidazol-2-ylcarbonyl)-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.812858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3392482
• LogD (pH = 7.4): 1.3499066
• Log P: 1.3516773
• 摩尔折射率: 117.3231 cm^3
• 极化性: 37.535065 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 2