N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 795392
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)16-10-17(23(3)22-16)18(24)21-11-19(8-9-25-12-19)14-4-6-15(20)7-5-14/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,21,24)
• InChIKey: OYDDXCMOTZHELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.420554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5578713
• LogD (pH = 7.4): 2.5579472
• Log P: 2.557948
• 摩尔折射率: 105.8549 cm^3
• 极化性: 35.63144 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.65
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5