1-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 539345
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(n(cnn1)C(C)C)C(n1nnc(c1)CC1=C(CCCC1(C)C)C)C
• Canonical SMILES: CC1=C(Cc2nnn(c2)C(c2nncn2C(C)C)C)C(CCC1)(C)C
• InChI: InChI=1S/C19H30N6/c1-13(2)24-12-20-22-18(24)15(4)25-11-16(21-23-25)10-17-14(3)8-7-9-19(17,5)6/h11-13,15H,7-10H2,1-6H3
• InChIKey: DQYVPEOAKPGWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazole
• 别名: 1-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1628146
• LogD (pH = 7.4): 3.1630895
• Log P: 3.163093
• 摩尔折射率: 113.5115 cm^3
• 极化性: 38.276268 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.56
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5