N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-fluorophenyl)propanamide

• ChemBase编号: 657928
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1(c(c(cn1)C)NC(=O)CCc1ccc(F)cc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-12-11-20-22(13(2)15-6-7-15)18(12)21-17(23)10-5-14-3-8-16(19)9-4-14/h3-4,8-9,11,13,15H,5-7,10H2,1-2H3,(H,21,23)
• InChIKey: OIBUFAJWRJJZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-fluorophenyl)propanamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(4-fluorophenyl)propanamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.122881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8602288
• LogD (pH = 7.4): 3.8602905
• Log P: 3.8602912
• 摩尔折射率: 100.019 cm^3
• 极化性: 33.278797 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.91
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6