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

• ChemBase编号: 566533
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N2CCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1[nH]nc(c1)c1cccn1C)CNC(=O)N1CCCC1
• InChI: InChI=1S/C19H25FN6O2/c1-24-6-4-5-17(24)15-10-16(23-22-15)18(27)26-12-13(20)9-14(26)11-21-19(28)25-7-2-3-8-25/h4-6,10,13-14H,2-3,7-9,11-12H2,1H3,(H,21,28)(H,22,23)/t13-,14-/m0/s1
• InChIKey: MGLHZDNIQXJTQL-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.340394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50241405
• LogD (pH = 7.4): 0.49765408
• Log P: 0.50248593
• 摩尔折射率: 103.0336 cm^3
• 极化性: 39.42814 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.98
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4