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

• ChemBase编号: 433051
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H20ClN5O/c1-4-12(20-8-5-6-17-20)14(21)16-7-9-19-11(3)13(15)10(2)18-19/h5-6,8,12H,4,7,9H2,1-3H3,(H,16,21)
• InChIKey: LHGWVWGPVVXVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5510285
• LogD (pH = 7.4): 1.5516583
• Log P: 1.5516664
• 摩尔折射率: 104.3212 cm^3
• 极化性: 31.266108 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.2
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6