1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 703990
• 分子式: C13H22FN5O
• 平均质量: 283.3450832
• 单一同位素质量: 283.18083857
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C13H22FN5O/c1-8(2)19-12(4-9(3)18-19)17-13(20)16-7-11-5-10(14)6-15-11/h4,8,10-11,15H,5-7H2,1-3H3,(H2,16,17,20)/t10-,11-/m0/s1
• InChIKey: RJKDOQULCURXAD-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(2-isopropyl-5-methylpyrazol-3-yl)urea
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.302339
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.635621
• LogD (pH = 7.4): -1.1145471
• Log P: 0.3675462
• 摩尔折射率: 85.9714 cm^3
• 极化性: 28.282072 Å^3
• 极化表面积: 70.98 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: 3
• Log P: 0.95
• LOG S: -2.08
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4