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

• ChemBase编号: 722614
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(n(nc1C)CCNC(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C13H20N6O/c1-4-12(19-8-5-6-15-19)13(20)14-7-9-18-11(3)16-10(2)17-18/h5-6,8,12H,4,7,9H2,1-3H3,(H,14,20)
• InChIKey: AXYRIBWNQSCHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.825425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5151393
• LogD (pH = 7.4): 0.51615906
• Log P: 0.5161721
• 摩尔折射率: 98.0144 cm^3
• 极化性: 28.473597 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6