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

• ChemBase编号: 579506
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6OS/c1-12(8-13-9-17-6-7-18-13)21(2)10-14-4-5-15(23-14)24-16-20-19-11-22(16)3/h4-7,9,11-12H,8,10H2,1-3H3
• InChIKey: XUUPRKYSIRUIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5666218
• LogD (pH = 7.4): 0.20713468
• Log P: 1.106122
• 摩尔折射率: 95.3648 cm^3
• 极化性: 36.025826 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.86
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7