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

• ChemBase编号: 760002
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1nc(cn1CCc1sc(nn1)N)CC1=C(CCCC1(C)C)C
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C16H24N6S/c1-11-5-4-7-16(2,3)13(11)9-12-10-22(21-18-12)8-6-14-19-20-15(17)23-14/h10H,4-9H2,1-3H3,(H2,17,20)
• InChIKey: ARIAASZDLLUTPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• 别名: 5-(2-{4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.950782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5435529
• LogD (pH = 7.4): 2.543574
• Log P: 2.5435743
• 摩尔折射率: 105.9868 cm^3
• 极化性: 34.88513 Å^3
• 极化表面积: 82.51 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: 1
• Log P: 3.91
• LOG S: -4.96
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5