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

• ChemBase编号: 415327
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCNc2c(cncc2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCCNc1ccncc1C)C
• InChI: InChI=1S/C20H23N5O/c1-14-13-21-9-8-19(14)22-10-11-23-20(26)17-4-6-18(7-5-17)25-16(3)12-15(2)24-25/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)(H,23,26)
• InChIKey: IZFFFFHQUSTDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.394996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0486622
• LogD (pH = 7.4): 1.1023381
• Log P: 2.0345602
• 摩尔折射率: 105.3031 cm^3
• 极化性: 39.04221 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.01
• LOG S: -4.32
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6