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

• ChemBase编号: 854298
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)Cc1cnccn1
• InChI: InChI=1S/C14H16N6OS/c1-19(8-11-7-15-5-6-16-11)9-12-3-4-13(21-12)22-14-18-17-10-20(14)2/h3-7,10H,8-9H2,1-2H3
• InChIKey: UQSATKVYIZNLKC-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)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15050733
• LogD (pH = 7.4): 0.43637392
• Log P: 0.45253423
• 摩尔折射率: 86.2466 cm^3
• 极化性: 32.426125 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.16
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6