5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 499251
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(nnn(c1)CCC1=CCCCC1)c1cncnc1
• Canonical SMILES: C1CCC(=CC1)CCn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C14H17N5/c1-2-4-12(5-3-1)6-7-19-10-14(17-18-19)13-8-15-11-16-9-13/h4,8-11H,1-3,5-7H2
• InChIKey: XAMAMYFFBRWMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 5-[1-(2-cyclohex-1-en-1-ylethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2051084
• LogD (pH = 7.4): 2.2051141
• Log P: 2.2051141
• 摩尔折射率: 86.0199 cm^3
• 极化性: 29.12252 Å^3
• 极化表面积: 56.49 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: 1.94
• LOG S: -2.72
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4