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

• ChemBase编号: 537983
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)CCN)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N7O2/c1-2-9-23(17(25)14-11-24(10-8-18)22-20-14)12-15-19-16(21-26-15)13-6-4-3-5-7-13/h2-7,11H,1,8-10,12,18H2
• InChIKey: QODJLUAWTYKLPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7152205
• LogD (pH = 7.4): -0.74449795
• Log P: 1.4483887
• 摩尔折射率: 118.8975 cm^3
• 极化性: 36.363537 Å^3
• 极化表面积: 115.96 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.33
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 8