3-{[4-(3-chlorophenyl)-5-({methyl[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 421683
• 分子式: C24H35ClN4OS
• 平均质量: 463.0789
• 单一同位素质量: 462.22201044
• SMILES: n1(c(nnc1SCCCO)CN(CCC1=C(CCCC1(C)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C24H35ClN4OS/c1-18-8-6-12-24(2,3)21(18)11-13-28(4)17-22-26-27-23(31-15-7-14-30)29(22)20-10-5-9-19(25)16-20/h5,9-10,16,30H,6-8,11-15,17H2,1-4H3
• InChIKey: WXDUUICEMUPZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({methyl[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-({methyl[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-{[4-(3-chlorophenyl)-5-({methyl[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}methyl)-4H-1,2,4-triazol-3-yl]thio}-1-propanol

理论计算性质

JChem

• Acid pKa: 15.946525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.15449
• LogD (pH = 7.4): 4.6572986
• Log P: 4.8788595
• 摩尔折射率: 144.9149 cm^3
• 极化性: 52.110943 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.39
• LOG S: -6.12
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 10