N-cyclopropyl-3-[(4-fluorophenyl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 556572
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(no1)Cc1ccc(F)cc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H23FN4O2/c1-13-19(14(2)25(3)23-13)12-26(18-8-9-18)21(27)20-11-17(24-28-20)10-15-4-6-16(22)7-5-15/h4-7,11,18H,8-10,12H2,1-3H3
• InChIKey: FWJHNTAAHJPGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[(4-fluorophenyl)methyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-3-[(4-fluorophenyl)methyl]-N-[(trimethylpyrazol-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-cyclopropyl-3-(4-fluorobenzyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6109545
• LogD (pH = 7.4): 2.6129997
• Log P: 2.613026
• 摩尔折射率: 116.2475 cm^3
• 极化性: 38.539932 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -5.11
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6