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

• ChemBase编号: 560061
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CCn1ccnc1C
• InChI: InChI=1S/C15H20N6OS/c1-12-16-6-7-21(12)9-8-19(2)10-13-4-5-14(22-13)23-15-18-17-11-20(15)3/h4-7,11H,8-10H2,1-3H3
• InChIKey: KGAQNGWHTAONHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1970704
• LogD (pH = 7.4): 0.2937161
• Log P: 1.1119257
• 摩尔折射率: 92.8512 cm^3
• 极化性: 34.558037 Å^3
• 极化表面积: 64.91 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: 1.45
• LOG S: -1.85
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 7