1-(2-aminoethyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 359010
• 分子式: C10H15N7O2S
• 平均质量: 297.3368
• 单一同位素质量: 297.10079376
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1nnn(c1)CCN
• InChI: InChI=1S/C10H15N7O2S/c1-20-6-8-13-9(19-15-8)4-12-10(18)7-5-17(3-2-11)16-14-7/h5H,2-4,6,11H2,1H3,(H,12,18)
• InChIKey: PMAUFZTYKHRCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.283745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9731982
• LogD (pH = 7.4): -3.0019915
• Log P: -0.9849623
• 摩尔折射率: 86.5316 cm^3
• 极化性: 27.689571 Å^3
• 极化表面积: 124.75 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: -1.98
• LOG S: -0.99
• 极化表面积: 124.75 Å^2