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

• ChemBase编号: 726529
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1n2c(cc1CN1CC(Cc3nc4c([nH]3)cccc4)CCC1)CNCC2
• Canonical SMILES: C1CN(CC(C1)Cc1nc2c([nH]1)cccc2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26N6/c1-2-6-19-18(5-1)22-20(23-19)10-15-4-3-8-25(13-15)14-16-11-17-12-21-7-9-26(17)24-16/h1-2,5-6,11,15,21H,3-4,7-10,12-14H2,(H,22,23)
• InChIKey: NMFOEDNXCQVSRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9672573
• LogD (pH = 7.4): 0.73297006
• Log P: 1.6763798
• 摩尔折射率: 113.7839 cm^3
• 极化性: 40.915916 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.52
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4