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

• ChemBase编号: 705799
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H20FN3O2/c1-12(2)16-10-17(23(3)22-16)19(24)21-11-15-8-9-18(25-15)13-4-6-14(20)7-5-13/h4-10,12H,11H2,1-3H3,(H,21,24)
• InChIKey: QRRIVMUQLBYRAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2648878
• LogD (pH = 7.4): 3.264963
• Log P: 3.2649639
• 摩尔折射率: 104.8405 cm^3
• 极化性: 36.083733 Å^3
• 极化表面积: 60.06 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: 3.04
• LOG S: -4.29
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5