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

• ChemBase编号: 409544
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C15H17N7O2/c1-10-18-14(20-24-10)12-4-2-11(3-5-12)8-17-15(23)13-9-22(7-6-16)21-19-13/h2-5,9H,6-8,16H2,1H3,(H,17,23)
• InChIKey: NZSWMNREKNYDHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.664503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6400082
• LogD (pH = 7.4): -1.6690868
• Log P: 0.52357143
• 摩尔折射率: 109.9518 cm^3
• 极化性: 32.862747 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6