5-(cyclohex-1-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase编号: 337518
• 分子式: C12H17N3
• 平均质量: 203.28348
• 单一同位素质量: 203.14224756
• SMILES: n1c(n[nH]c1CC1=CCCCC1)C1CC1
• Canonical SMILES: C1CCC(=CC1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H17N3/c1-2-4-9(5-3-1)8-11-13-12(15-14-11)10-6-7-10/h4,10H,1-3,5-8H2,(H,13,14,15)
• InChIKey: KNSYXMHWMSPIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-1-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(cyclohex-1-en-1-ylmethyl)-5-cyclopropyl-2H-1,2,4-triazole
• 别名: 5-(cyclohex-1-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.502278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8680196
• LogD (pH = 7.4): 2.8364458
• Log P: 2.8685112
• 摩尔折射率: 62.0111 cm^3
• 极化性: 22.887321 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3