1-{[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 704441
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)N(C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1c[nH]nc1c1cccc(c1)F)CNC(=O)N(C)C
• InChI: InChI=1S/C18H21F2N5O2/c1-24(2)18(27)21-8-14-7-13(20)10-25(14)17(26)15-9-22-23-16(15)11-4-3-5-12(19)6-11/h3-6,9,13-14H,7-8,10H2,1-2H3,(H,21,27)(H,22,23)/t13-,14-/m0/s1
• InChIKey: BUQSKGDELKPJCY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[(2S,4S)-4-fluoro-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-[((2S,4S)-4-fluoro-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-2-yl)methyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 10.513182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.095801
• LogD (pH = 7.4): 1.0954956
• Log P: 1.0958279
• 摩尔折射率: 96.2985 cm^3
• 极化性: 36.714195 Å^3
• 极化表面积: 81.33 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: 0.33
• LOG S: -3.54
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4