4-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 703407
• 分子式: C15H13ClN4O2
• 平均质量: 316.74232
• 单一同位素质量: 316.07270336
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(c[nH]n1)Cl
• Canonical SMILES: CN(C(=O)c1n[nH]cc1Cl)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H13ClN4O2/c1-20(15(21)14-12(16)8-17-18-14)9-11-7-13(19-22-11)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: VGJPODCQTRWEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.104207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6074011
• LogD (pH = 7.4): 2.6065617
• Log P: 2.6074126
• 摩尔折射率: 83.7463 cm^3
• 极化性: 32.116783 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.38
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4