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

• ChemBase编号: 790250
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN(C(c2cnccc2)CC)C)ccc1
• Canonical SMILES: CCC(c1cccnc1)N(Cc1cccc(c1)C(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C21H25N5O/c1-4-20(18-9-6-10-22-12-18)25(2)14-16-7-5-8-17(11-16)21(27)24-19-13-23-26(3)15-19/h5-13,15,20H,4,14H2,1-3H3,(H,24,27)
• InChIKey: WHQPLJXNFMCRQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40033913
• LogD (pH = 7.4): 2.166193
• Log P: 2.8802855
• 摩尔折射率: 120.4361 cm^3
• 极化性: 40.931686 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: 2.02
• LOG S: -2.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7