2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 548855
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NCCNc1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15-19(16(2)25(24-15)18-8-4-3-5-9-18)13-20(26)23-12-11-22-17-7-6-10-21-14-17/h3-10,14,22H,11-13H2,1-2H3,(H,23,26)
• InChIKey: RQABNKLWLFUGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.506038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2239131
• LogD (pH = 7.4): 1.4959104
• Log P: 1.5013041
• 摩尔折射率: 104.3133 cm^3
• 极化性: 39.341614 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.77
• LOG S: -2.4
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7