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

• ChemBase编号: 406401
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN(Cc2ccncc2)CC)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C21H25N5O/c1-4-26(14-17-8-10-22-11-9-17)15-18-6-5-7-19(13-18)21(27)23-20-12-16(2)24-25(20)3/h5-13H,4,14-15H2,1-3H3,(H,23,27)
• InChIKey: DAVCAKOPISMLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20666087
• LogD (pH = 7.4): 1.9462554
• Log P: 2.5186572
• 摩尔折射率: 120.0867 cm^3
• 极化性: 40.85141 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7