3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 336716
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: N1(C[C@H](NC(=O)Nc2cn(nc2)Cc2cc(F)ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cnn(c1)Cc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C19H26FN5O2/c1-13(2)24-11-17(18(12-24)27-3)23-19(26)22-16-8-21-25(10-16)9-14-5-4-6-15(20)7-14/h4-8,10,13,17-18H,9,11-12H2,1-3H3,(H2,22,23,26)/t17-,18-/m0/s1
• InChIKey: PJKOEJVJCPRXFM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}-1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}-1-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.3835945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5236268
• LogD (pH = 7.4): 1.2502578
• Log P: 2.089183
• 摩尔折射率: 113.8282 cm^3
• 极化性: 38.58373 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.79
• LOG S: -3.47
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6