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

• ChemBase编号: 486873
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCNc2cnccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-14-12-15(2)24(23-14)18-7-5-16(6-8-18)19(25)22-11-10-21-17-4-3-9-20-13-17/h3-9,12-13,21H,10-11H2,1-2H3,(H,22,25)
• InChIKey: DXLAZHXIPUZZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(3-pyridinylamino)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): 1.2433628
• LogD (pH = 7.4): 1.5157406
• Log P: 1.5211388
• 摩尔折射率: 100.2619 cm^3
• 极化性: 37.28099 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: 1.09
• LOG S: -2.58
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6