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

• ChemBase编号: 556941
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-22(18(23)16-10-15(19-20-16)12-7-8-12)11-14-9-17(24-21-14)13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,20)
• InChIKey: FVIOMABLONNSBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.684779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1441891
• LogD (pH = 7.4): 2.1421123
• Log P: 2.1443067
• 摩尔折射率: 91.0315 cm^3
• 极化性: 34.901356 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.53
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5