N-(1-methyl-1H-pyrazol-5-yl)-4-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)benzamide

• ChemBase编号: 850531
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(NC(=O)c2ccc(CN(C(c3cnccc3)CC)C)cc2)n(ncc1)C
• Canonical SMILES: CCC(c1cccnc1)N(Cc1ccc(cc1)C(=O)Nc1ccnn1C)C
• InChI: InChI=1S/C21H25N5O/c1-4-19(18-6-5-12-22-14-18)25(2)15-16-7-9-17(10-8-16)21(27)24-20-11-13-23-26(20)3/h5-14,19H,4,15H2,1-3H3,(H,24,27)
• InChIKey: DXKDJBJFRLAYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-4-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)benzamide
• IUPAC传统名: 4-({methyl[1-(pyridin-3-yl)propyl]amino}methyl)-N-(2-methylpyrazol-3-yl)benzamide
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-4-{[methyl(1-pyridin-3-ylpropyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.007732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21379645
• LogD (pH = 7.4): 1.9831412
• Log P: 2.9695766
• 摩尔折射率: 119.6894 cm^3
• 极化性: 40.93228 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: 2.12
• LOG S: -2.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7