({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine

• ChemBase编号: 568249
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: n1[nH]c(cc1CNCc1oc(cc1)Sc1ccc(Cl)cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3O2S/c1-22-11-14-8-13(20-21-14)9-19-10-15-4-7-17(23-15)24-16-5-2-12(18)3-6-16/h2-8,19H,9-11H2,1H3,(H,20,21)
• InChIKey: BMEZLMFOZRNWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine
• IUPAC传统名: ({5-[(4-chlorophenyl)sulfanyl]furan-2-yl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine
• 别名: ({5-[(4-chlorophenyl)thio]-2-furyl}methyl){[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 11.784015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3787386
• LogD (pH = 7.4): 3.3328512
• Log P: 3.3798332
• 摩尔折射率: 97.6615 cm^3
• 极化性: 37.69018 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.26
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 8