N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 719821
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C(n1ncnc1)C)C
• Canonical SMILES: CC(n1ncnc1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H18N6O/c1-8-11(9(2)17-16-8)4-5-14-12(19)10(3)18-7-13-6-15-18/h6-7,10H,4-5H2,1-3H3,(H,14,19)(H,16,17)
• InChIKey: SIWQHDSIGLGIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.638467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1772677
• LogD (pH = 7.4): -0.17372827
• Log P: -0.17368296
• 摩尔折射率: 84.2291 cm^3
• 极化性: 26.639805 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5