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

• ChemBase编号: 602420
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(CCC(c1oc(cc1)C)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C21H27ClN4OS/c1-15(19-10-9-16(2)27-19)11-12-25(3)13-20-23-24-21(26(20)4)28-14-17-7-5-6-8-18(17)22/h5-10,15H,11-14H2,1-4H3
• InChIKey: NZDLBBVGKHFLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0643766
• LogD (pH = 7.4): 4.4439816
• Log P: 4.596347
• 摩尔折射率: 119.829 cm^3
• 极化性: 45.11821 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -6.21
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9