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

• ChemBase编号: 586266
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c2nn3c(c2)CN(Cc2cc(C#N)ccc2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: N#Cc1cccc(c1)CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H20N6/c1-26-21-8-3-2-7-19(21)24-22(26)20-12-18-15-27(9-10-28(18)25-20)14-17-6-4-5-16(11-17)13-23/h2-8,11-12H,9-10,14-15H2,1H3
• InChIKey: KQXMIHDSWPYYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}benzonitrile
• 别名: 3-{[2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1104822
• LogD (pH = 7.4): 3.4573004
• Log P: 3.592103
• 摩尔折射率: 130.2836 cm^3
• 极化性: 43.04424 Å^3
• 极化表面积: 62.67 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: 0
• Log P: 3.38
• LOG S: -4.03
• 极化表面积: 62.67 Å^2
• 可自由旋转的化学键: 3