3-cyclopropyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 367544
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H19FN4O2/c19-13-5-1-11(2-6-13)7-14-8-15(25-23-14)10-20-18(24)17-9-16(21-22-17)12-3-4-12/h1-2,5-6,9,12,15H,3-4,7-8,10H2,(H,20,24)(H,21,22)
• InChIKey: DIYJNMONPGVCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.714551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4788954
• LogD (pH = 7.4): 2.4781945
• Log P: 2.4802597
• 摩尔折射率: 90.8673 cm^3
• 极化性: 33.907333 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: 3.02
• LOG S: -5.61
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6