{[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})methylamine

• ChemBase编号: 853128
• 分子式: C23H24ClN5O2S
• 平均质量: 469.98696
• 单一同位素质量: 469.13392371
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1oc(cc1)COC)C)c1cc(Cl)ccc1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C23H24ClN5O2S/c1-28(13-20-6-7-21(31-20)15-30-2)14-22-26-27-23(32-16-17-8-10-25-11-9-17)29(22)19-5-3-4-18(24)12-19/h3-12H,13-16H2,1-2H3
• InChIKey: DLTUWYRDBKKSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}({[5-(methoxymethyl)furan-2-yl]methyl})methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl){[5-(methoxymethyl)-2-furyl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0772543
• LogD (pH = 7.4): 3.6771681
• Log P: 3.6905541
• 摩尔折射率: 140.0823 cm^3
• 极化性: 49.883183 Å^3
• 极化表面积: 69.21 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.11
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 9