4-[5-(cyclopent-1-en-1-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase编号: 323076
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1n(c(nc1C1COCC1)CC1=CCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1CC1=CCCC1)C1COCC1
• InChI: InChI=1S/C19H20N4O/c20-12-15-5-7-17(8-6-15)23-18(11-14-3-1-2-4-14)21-19(22-23)16-9-10-24-13-16/h3,5-8,16H,1-2,4,9-11,13H2
• InChIKey: ODXKGYPWURYBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(cyclopent-1-en-1-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile
• IUPAC传统名: 4-[5-(cyclopent-1-en-1-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]benzonitrile
• 别名: 4-[5-(cyclopent-1-en-1-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3037872
• LogD (pH = 7.4): 3.303803
• Log P: 3.3038032
• 摩尔折射率: 94.4025 cm^3
• 极化性: 35.680004 Å^3
• 极化表面积: 63.73 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: 2.95
• LOG S: -4.32
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 4