N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)thian-4-amine

• ChemBase编号: 846806
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H20N4OS2/c1-17(11-5-7-20-8-6-11)9-12-3-4-13(19-12)21-14-16-15-10-18(14)2/h3-4,10-11H,5-9H2,1-2H3
• InChIKey: ZWTCXVBJQGGJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1436396
• LogD (pH = 7.4): 0.53671867
• Log P: 1.9345943
• 摩尔折射率: 90.9231 cm^3
• 极化性: 34.31066 Å^3
• 极化表面积: 47.09 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: 2.49
• LOG S: -2.69
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5