2-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 703714
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(CN(c3c(C)cccc3)CC2)C)cc1
• Canonical SMILES: CC1CN(CCN1Cc1ccc(o1)Sc1nncn1C)c1ccccc1C
• InChI: InChI=1S/C20H25N5OS/c1-15-6-4-5-7-18(15)25-11-10-24(16(2)12-25)13-17-8-9-19(26-17)27-20-22-21-14-23(20)3/h4-9,14,16H,10-13H2,1-3H3
• InChIKey: JFMXSEYYOJRWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0452652
• LogD (pH = 7.4): 3.536577
• Log P: 3.7501702
• 摩尔折射率: 112.4786 cm^3
• 极化性: 41.897312 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.33
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5