N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 619525
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cccc(c1C)NCc1ccccn1)C
• InChI: InChI=1S/C21H25N5O/c1-4-26-15-17(12-24-26)14-25(3)21(27)19-9-7-10-20(16(19)2)23-13-18-8-5-6-11-22-18/h5-12,15,23H,4,13-14H2,1-3H3
• InChIKey: JJGLZVWXSKYBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.739288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3389812
• LogD (pH = 7.4): 2.3546479
• Log P: 2.3548515
• 摩尔折射率: 120.3629 cm^3
• 极化性: 40.282703 Å^3
• 极化表面积: 63.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.21
• 极化表面积: 63.05 Å^2