3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 657012
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)c1cc(CN(CCO)C)ccc1
• Canonical SMILES: OCCN(Cc1cccc(c1)C(=O)Nc1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)16-11-17(22(4)20-16)19-18(24)15-7-5-6-14(10-15)12-21(3)8-9-23/h5-7,10-11,13,23H,8-9,12H2,1-4H3,(H,19,24)
• InChIKey: HHUYHLFKNLGHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N-(5-isopropyl-2-methylpyrazol-3-yl)benzamide
• 别名: 3-{[(2-hydroxyethyl)(methyl)amino]methyl}-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.920246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2511966
• LogD (pH = 7.4): 1.5124276
• Log P: 2.2084687
• 摩尔折射率: 108.3761 cm^3
• 极化性: 36.458088 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.09
• LOG S: -3.39
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7