3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 585662
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1c([nH]nc1C)C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H24FN5O/c1-12(23-20(27)9-8-18-13(2)24-25-14(18)3)19-11-22-26(15(19)4)17-7-5-6-16(21)10-17/h5-7,10-12H,8-9H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: KULGVTOLGGKUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.569481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.673021
• LogD (pH = 7.4): 2.676497
• Log P: 2.6765416
• 摩尔折射率: 104.8733 cm^3
• 极化性: 39.16613 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6