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

• ChemBase编号: 557535
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCNc2c(cncc2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCNc1ccncc1C)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-22-9-8-20(15)23-10-11-24-21(27)19-6-4-18(5-7-19)14-26-17(3)12-16(2)25-26/h4-9,12-13H,10-11,14H2,1-3H3,(H,22,23)(H,24,27)
• InChIKey: WMZFFLXBCHCGOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1137234
• LogD (pH = 7.4): 1.1688344
• Log P: 2.1010747
• 摩尔折射率: 120.4574 cm^3
• 极化性: 40.12331 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: 2.67
• LOG S: -4.13
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7