2-chloro-5-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]carbamoyl}amino)-N,N-dimethylbenzamide

• ChemBase编号: 620888
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: c1(C(=O)N(C)C)c(ccc(NC(=O)NC(c2n(ncc2)C)COC)c1)Cl
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc(c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-22(2)16(24)12-9-11(5-6-13(12)18)20-17(25)21-14(10-26-4)15-7-8-19-23(15)3/h5-9,14H,10H2,1-4H3,(H2,20,21,25)
• InChIKey: FESZKVHNCDNMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.180441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.088149
• LogD (pH = 7.4): 1.0882478
• Log P: 1.0882497
• 摩尔折射率: 112.2782 cm^3
• 极化性: 37.37 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6