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

• ChemBase编号: 767348
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(n2nccc2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H23N5O/c1-4-23-15(3)18(14(2)22-23)9-11-20-19(25)16-7-5-8-17(13-16)24-12-6-10-21-24/h5-8,10,12-13H,4,9,11H2,1-3H3,(H,20,25)
• InChIKey: JYVCCOPWOORLFN-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]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.16991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2597215
• LogD (pH = 7.4): 2.2620842
• Log P: 2.2621145
• 摩尔折射率: 111.1556 cm^3
• 极化性: 37.446342 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: 2.17
• LOG S: -3.51
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6