4-methyl-2-(1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 416219
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H26N6O/c1-14-5-3-7-17-19(14)23-20(22-17)15-6-4-8-26(12-15)21(28)18-11-16-13-25(2)9-10-27(16)24-18/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: JFGOTDZXCRVYCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2937058
• LogD (pH = 7.4): 2.1051672
• Log P: 2.1231756
• 摩尔折射率: 119.947 cm^3
• 极化性: 42.210323 Å^3
• 极化表面积: 70.05 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: 1.51
• LOG S: -3.25
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2