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

• ChemBase编号: 708023
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)CCCc1nccn1C
• InChI: InChI=1S/C16H22N6OS/c1-20(9-4-5-14-17-8-10-21(14)2)11-13-6-7-15(23-13)24-16-19-18-12-22(16)3/h6-8,10,12H,4-5,9,11H2,1-3H3
• InChIKey: VRZFTAHTKCUUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]({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)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3906596
• LogD (pH = 7.4): 0.1260789
• Log P: 1.5104536
• 摩尔折射率: 97.7155 cm^3
• 极化性: 36.394142 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.06
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 8