1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 651271
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1(nnc(c1)CC1=C(CCCC1(C)C)C)C(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(n1nnc(c1)CC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C18H27N5/c1-13-7-6-8-18(3,4)17(13)9-16-12-23(21-20-16)14(2)15-10-19-22(5)11-15/h10-12,14H,6-9H2,1-5H3
• InChIKey: LKKNCSVTDBGKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(1-methylpyrazol-4-yl)ethyl]-4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazole
• 别名: 1-[1-(1-methyl-1H-pyrazol-4-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4473815
• LogD (pH = 7.4): 3.4474592
• Log P: 3.4474602
• 摩尔折射率: 115.7777 cm^3
• 极化性: 35.464962 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.95
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4