N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 820731
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1c2c(n[nH]1)CCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)Cc1[nH]nc2c1CCC2
• InChI: InChI=1S/C18H18N4O2/c1-22(11-16-13-8-5-9-14(13)19-20-16)18(23)15-10-17(24-21-15)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,19,20)
• InChIKey: BKBIHXCXLIHSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-phenyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4183414
• LogD (pH = 7.4): 2.4191103
• Log P: 2.41912
• 摩尔折射率: 91.6484 cm^3
• 极化性: 34.827477 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: 2.04
• LOG S: -3.29
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4