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

• ChemBase编号: 740339
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C20H23N5O/c1-3-25(14-17-8-10-21-11-9-17)13-16-4-6-18(7-5-16)20(26)23-19-12-22-24(2)15-19/h4-12,15H,3,13-14H2,1-2H3,(H,23,26)
• InChIKey: VRCSVZLQNCNECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.305964
• LogD (pH = 7.4): 1.4684508
• Log P: 2.297996
• 摩尔折射率: 116.2419 cm^3
• 极化性: 39.088524 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: 1.81
• LOG S: -1.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7