1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[4-(1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 315865
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1nn(cc1c1ccc(n2cncc2)cc1)CCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCn1nnc(c1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H21N5/c1-2-4-16(5-3-1)10-12-24-14-19(21-22-24)17-6-8-18(9-7-17)23-13-11-20-15-23/h4,6-9,11,13-15H,1-3,5,10,12H2
• InChIKey: VVZZFMFRESXXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[4-(1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[4-(imidazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-(2-cyclohex-1-en-1-ylethyl)-4-[4-(1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.41645
• LogD (pH = 7.4): 3.85924
• Log P: 3.891789
• 摩尔折射率: 117.304 cm^3
• 极化性: 38.03205 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.99
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5