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

• ChemBase编号: 514268
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1[nH]c2c(c1CNC(=O)C1ON=C(C1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c24-19(20-12-17-15-7-4-8-16(15)21-22-17)18-11-14(23-25-18)10-9-13-5-2-1-3-6-13/h1-3,5-6,18H,4,7-12H2,(H,20,24)(H,21,22)
• InChIKey: DGVRNVKAAHLICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6907258
• LogD (pH = 7.4): 2.6994388
• Log P: 2.6995518
• 摩尔折射率: 95.2013 cm^3
• 极化性: 36.087227 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.28
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6