N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 396907
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1CCCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)CCN1CCCC1
• InChI: InChI=1S/C19H24F2N4O/c1-13(23-19(26)7-10-24-8-3-4-9-24)16-12-22-25(14(16)2)18-6-5-15(20)11-17(18)21/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,23,26)
• InChIKey: XGYDHTZZRVHCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(pyrrolidin-1-yl)propanamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.214804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9221136
• LogD (pH = 7.4): 0.4279616
• Log P: 2.4395282
• 摩尔折射率: 98.0076 cm^3
• 极化性: 37.091457 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6