N-{[(2S,4S)-4-fluoro-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 757317
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)c2c(oc(c2)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H](C[C@H]1CNC(=O)c1cc(oc1C)C)F
• InChI: InChI=1S/C20H27FN4O3/c1-5-6-25-13(3)18(10-23-25)20(27)24-11-15(21)8-16(24)9-22-19(26)17-7-12(2)28-14(17)4/h7,10,15-16H,5-6,8-9,11H2,1-4H3,(H,22,26)/t15-,16-/m0/s1
• InChIKey: FDBBHMCACAKAIQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-2-yl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.584704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4023101
• LogD (pH = 7.4): 1.4023535
• Log P: 1.4023541
• 摩尔折射率: 115.9694 cm^3
• 极化性: 38.299606 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.26
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 6