4-chloro-1-methyl-N-[3-(2-phenylacetamido)phenyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 581680
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(c(cn(n1)C)Cl)C(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C19H17ClN4O2/c1-24-12-16(20)18(23-24)19(26)22-15-9-5-8-14(11-15)21-17(25)10-13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: QTNHOWBEOUZVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[3-(2-phenylacetamido)phenyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[3-(2-phenylacetamido)phenyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-{3-[(phenylacetyl)amino]phenyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.374922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5549352
• LogD (pH = 7.4): 3.554892
• Log P: 3.554936
• 摩尔折射率: 114.5126 cm^3
• 极化性: 37.916782 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5