({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(3-phenylprop-2-yn-1-yl)propylamine

• ChemBase编号: 606610
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(Cc1ccc(o1)Sc1nncn1C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-3-13-24(14-7-10-17-8-5-4-6-9-17)15-18-11-12-19(25-18)26-20-22-21-16-23(20)2/h4-6,8-9,11-12,16H,3,13-15H2,1-2H3
• InChIKey: XIVWTVDQPLLYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(3-phenylprop-2-yn-1-yl)propylamine
• IUPAC传统名: ({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(3-phenylprop-2-yn-1-yl)propylamine
• 别名: ({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)(3-phenylprop-2-yn-1-yl)propylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.197258
• LogD (pH = 7.4): 3.822179
• Log P: 4.1595817
• 摩尔折射率: 105.9871 cm^3
• 极化性: 40.456074 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.57
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9