N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 590431
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H23N7O2/c1-11-13(12(2)24-19-11)9-17-15(23)14-10-22(20-18-14)8-7-21-5-3-16-4-6-21/h10,16H,3-9H2,1-2H3,(H,17,23)
• InChIKey: HNFDYRNYYODOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.680694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.763659
• LogD (pH = 7.4): -2.4411635
• Log P: -0.6169371
• 摩尔折射率: 101.4918 cm^3
• 极化性: 33.41624 Å^3
• 极化表面积: 101.11 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: -0.97
• LOG S: -2.11
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 6