N-[4-chloro-3-({[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 780401
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: n1n(cc(c1)CCCNC(=O)Nc1cc(NC(=O)COC)ccc1Cl)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NCCCc1cnn(c1)C)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-23-10-12(9-20-23)4-3-7-19-17(25)22-15-8-13(5-6-14(15)18)21-16(24)11-26-2/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,21,24)(H2,19,22,25)
• InChIKey: HBIPEAUNAWJQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({[3-(1-methyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({[3-(1-methylpyrazol-4-yl)propyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({[3-(1-methyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.976873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6541792
• LogD (pH = 7.4): 1.654271
• Log P: 1.6542833
• 摩尔折射率: 113.4876 cm^3
• 极化性: 37.5639 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.52
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 8