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

• ChemBase编号: 749701
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1n(c(c(c1C)CCNC(=O)C(n1nccc1)CC)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C(n1cccn1)CC)C
• InChI: InChI=1S/C16H25N5O/c1-5-15(21-11-7-9-18-21)16(22)17-10-8-14-12(3)19-20(6-2)13(14)4/h7,9,11,15H,5-6,8,10H2,1-4H3,(H,17,22)
• InChIKey: FQZCEUUONZEUNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.193678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5134029
• LogD (pH = 7.4): 1.5158123
• Log P: 1.5158432
• 摩尔折射率: 109.5436 cm^3
• 极化性: 32.925663 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7