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

• ChemBase编号: 854145
• 分子式: C13H21N7O2
• 平均质量: 307.35154
• 单一同位素质量: 307.17567295
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1noc(n1)CC(C)C)C
• InChI: InChI=1S/C13H21N7O2/c1-9(2)6-12-15-11(17-22-12)8-19(3)13(21)10-7-20(5-4-14)18-16-10/h7,9H,4-6,8,14H2,1-3H3
• InChIKey: NQSKCWGDXZDTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-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): -2.9122677
• LogD (pH = 7.4): -1.9415454
• Log P: 0.25134128
• 摩尔折射率: 92.7246 cm^3
• 极化性: 30.018587 Å^3
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.35
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 7