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

• ChemBase编号: 557855
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(c(C(=O)NCc2n[nH]c3c2CCC3)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H17ClN4O2/c1-10-16(17(23-25-10)11-5-2-3-7-13(11)19)18(24)20-9-15-12-6-4-8-14(12)21-22-15/h2-3,5,7H,4,6,8-9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: BEUJNCWTKNWBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1305845
• LogD (pH = 7.4): 3.1306958
• Log P: 3.1306975
• 摩尔折射率: 96.8843 cm^3
• 极化性: 36.64509 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4