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

• ChemBase编号: 375867
• 分子式: C25H28ClN5OS
• 平均质量: 482.04072
• 单一同位素质量: 481.17030922
• SMILES: n1(c(nnc1SCc1ccncc1)CN(CCC(c1oc(cc1)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H28ClN5OS/c1-18(23-8-7-19(2)32-23)11-14-30(3)16-24-28-29-25(33-17-20-9-12-27-13-10-20)31(24)22-6-4-5-21(26)15-22/h4-10,12-13,15,18H,11,14,16-17H2,1-3H3
• InChIKey: WQBKTQVOJIUFGA-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)[3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[3-(5-methylfuran-2-yl)butyl]amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[3-(5-methyl-2-furyl)butyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2405477
• LogD (pH = 7.4): 4.829568
• Log P: 5.0366325
• 摩尔折射率: 147.769 cm^3
• 极化性: 52.724545 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -7.14
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 10