4-{[ethyl(propan-2-yl)amino]methyl}-N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 526994
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)c1ccc(CN(C(C)C)CC)cc1
• Canonical SMILES: CCN(C(C)C)Cc1ccc(cc1)C(=O)Nc1n(C)nc(c1CC)C
• InChI: InChI=1S/C20H30N4O/c1-7-18-15(5)22-23(6)19(18)21-20(25)17-11-9-16(10-12-17)13-24(8-2)14(3)4/h9-12,14H,7-8,13H2,1-6H3,(H,21,25)
• InChIKey: DDATWBMBZBXOBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38637036
• LogD (pH = 7.4): 1.7496943
• Log P: 3.7432296
• 摩尔折射率: 116.4406 cm^3
• 极化性: 39.4504 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7