N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 459792
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(C(=O)Nc2cc(C(=O)N(CC)CC)ccc2Cl)n[nH]cc1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1cc[nH]n1)Cl)CC
• InChI: InChI=1S/C15H17ClN4O2/c1-3-20(4-2)15(22)10-5-6-11(16)13(9-10)18-14(21)12-7-8-17-19-12/h5-9H,3-4H2,1-2H3,(H,17,19)(H,18,21)
• InChIKey: OKNCKTDFXWYTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-1H-pyrazole-3-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.3708127
• LogD (pH = 7.4): 2.3704834
• Log P: 2.370818
• 摩尔折射率: 88.0807 cm^3
• 极化性: 31.893261 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.503502
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3