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

• ChemBase编号: 635607
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C14H21N7O2/c15-6-7-21-9-11(18-20-21)14(22)16-8-12-17-13(19-23-12)10-4-2-1-3-5-10/h9-10H,1-8,15H2,(H,16,22)
• InChIKey: BIEKHWHRYMIFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.296263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5490103
• LogD (pH = 7.4): -1.5778179
• Log P: 0.43979272
• 摩尔折射率: 95.2536 cm^3
• 极化性: 31.134321 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: -0.57
• LOG S: -2.35
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6