3-({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)adamantan-1-ol

• ChemBase编号: 728828
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: n1c(n(nc1CCSC)CC)CC12CC3(CC(C2)CC(C1)C3)O
• Canonical SMILES: CSCCc1nn(c(n1)CC12CC3CC(C1)CC(C2)(C3)O)CC
• InChI: InChI=1S/C18H29N3OS/c1-3-21-16(19-15(20-21)4-5-23-2)11-17-7-13-6-14(8-17)10-18(22,9-13)12-17/h13-14,22H,3-12H2,1-2H3
• InChIKey: MFXNXHCIYSVLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)adamantan-1-ol
• IUPAC传统名: 3-({2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}methyl)adamantan-1-ol
• 别名: 3-({1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)adamantan-1-ol

理论计算性质

JChem

• Acid pKa: 14.746127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8025987
• LogD (pH = 7.4): 2.8030586
• Log P: 2.8030646
• 摩尔折射率: 107.0063 cm^3
• 极化性: 36.974007 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.83
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6