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

• ChemBase编号: 526891
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc(o1)C
• InChI: InChI=1S/C18H21ClN4OS/c1-13-8-9-15(24-13)10-22(2)11-17-20-21-18(23(17)3)25-12-14-6-4-5-7-16(14)19/h4-9H,10-12H2,1-3H3
• InChIKey: PWXNDXWGNTUJTB-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)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1451025
• LogD (pH = 7.4): 3.6420288
• Log P: 3.6540515
• 摩尔折射率: 105.8474 cm^3
• 极化性: 39.673874 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.83
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7