4-[3-(oxolan-3-yl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase编号: 441951
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1n(c(nc1C1COCC1)CCc1n[nH]c2c1CCCC2)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1CCc1n[nH]c2c1CCCC2)C1COCC1
• InChI: InChI=1S/C22H24N6O/c23-13-15-5-7-17(8-6-15)28-21(24-22(27-28)16-11-12-29-14-16)10-9-20-18-3-1-2-4-19(18)25-26-20/h5-8,16H,1-4,9-12,14H2,(H,25,26)
• InChIKey: RRNUNLLOLDLWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxolan-3-yl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]benzonitrile
• IUPAC传统名: 4-[3-(oxolan-3-yl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1,2,4-triazol-1-yl]benzonitrile
• 别名: 4-{3-(tetrahydrofuran-3-yl)-5-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.189684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4886503
• LogD (pH = 7.4): 3.4907677
• Log P: 3.490795
• 摩尔折射率: 112.4764 cm^3
• 极化性: 42.008423 Å^3
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.88
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5