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

• ChemBase编号: 687049
• 分子式: C22H22ClN5OS
• 平均质量: 439.96098
• 单一同位素质量: 439.12335903
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1oc(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H22ClN5OS/c1-16-6-7-20(29-16)13-27(2)14-21-25-26-22(30-15-17-8-10-24-11-9-17)28(21)19-5-3-4-18(23)12-19/h3-12H,13-15H2,1-2H3
• InChIKey: AHUJNKXPASNCPG-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}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3676176
• LogD (pH = 7.4): 4.0759335
• Log P: 4.0943375
• 摩尔折射率: 133.7874 cm^3
• 极化性: 47.273865 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.67
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8