5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 340514
• 分子式: C17H24N8S
• 平均质量: 372.49106
• 单一同位素质量: 372.18446381
• SMILES: c1(c2c(nc(s2)NCC)C)n(nc(n1)Cn1ncnc1)C1CCCCC1
• Canonical SMILES: CCNc1nc(c(s1)c1nc(nn1C1CCCCC1)Cn1cncn1)C
• InChI: InChI=1S/C17H24N8S/c1-3-19-17-21-12(2)15(26-17)16-22-14(9-24-11-18-10-20-24)23-25(16)13-7-5-4-6-8-13/h10-11,13H,3-9H2,1-2H3,(H,19,21)
• InChIKey: KLCMWNUGNOGDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[2-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.745931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4845157
• LogD (pH = 7.4): 2.4853053
• Log P: 2.4853153
• 摩尔折射率: 136.4518 cm^3
• 极化性: 38.444386 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6