2-methoxy-5-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 437176
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(C(=O)N)c(cc1)OC)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1ccc(c(c1)C(=O)N)OC
• InChI: InChI=1S/C16H21N5O3/c1-4-12(13-7-8-18-21(13)2)20-16(23)19-10-5-6-14(24-3)11(9-10)15(17)22/h5-9,12H,4H2,1-3H3,(H2,17,22)(H2,19,20,23)
• InChIKey: KRCGLXULIJFEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-5-({[1-(2-methylpyrazol-3-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-5-[({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.206477
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.805385
• LogD (pH = 7.4): 0.80548644
• Log P: 0.80548745
• 摩尔折射率: 102.3723 cm^3
• 极化性: 33.59012 Å^3
• 极化表面积: 111.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 111.27 Å^2
• 可自由旋转的化学键: 6