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

• ChemBase编号: 818698
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(c2nn3c(c2)CN(C2CCN(CC2)CCC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCCN1CCC(CC1)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H30N6/c1-3-10-26-11-8-17(9-12-26)27-13-14-28-18(16-27)15-20(24-28)22-23-19-6-4-5-7-21(19)25(22)2/h4-7,15,17H,3,8-14,16H2,1-2H3
• InChIKey: PPBFDJLSURMCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[5-(1-propylpiperidin-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[5-(1-propylpiperidin-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1,3-benzodiazole
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-5-(1-propylpiperidin-4-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: 0
• LogD (pH = 5.5): -0.81468046
• LogD (pH = 7.4): 0.66366816
• Log P: 2.91767
• 摩尔折射率: 134.6731 cm^3
• 极化性: 45.316956 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 3.04
• LOG S: -3.55
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 4