N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 585363
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-2-6-17-21-15(12-25-17)18(24)19-11-16-22-20-13-23(16)10-9-14-7-4-3-5-8-14/h3-5,7-8,12-13H,2,6,9-11H2,1H3,(H,19,24)
• InChIKey: GZUYCLPMPILRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3157828
• LogD (pH = 7.4): 2.3159013
• Log P: 2.3159027
• 摩尔折射率: 99.913 cm^3
• 极化性: 36.903515 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8