3,5-dimethyl-1-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,2,4-triazole

• ChemBase编号: 541507
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1c(n(nc1C)CCn1nnc(c1)CC1=C(CCCC1(C)C)C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCn1nnc(c1)CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H28N6/c1-13-7-6-8-18(4,5)17(13)11-16-12-23(22-20-16)9-10-24-15(3)19-14(2)21-24/h12H,6-11H2,1-5H3
• InChIKey: GBCDTCKBGFZJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}ethyl)-1,2,4-triazole
• 别名: 1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-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): 2.926603
• LogD (pH = 7.4): 2.9275143
• Log P: 2.927526
• 摩尔折射率: 119.0745 cm^3
• 极化性: 36.269794 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: 3.72
• LOG S: -4.77
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5