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

• ChemBase编号: 660824
• 分子式: C17H21ClFN5O
• 平均质量: 365.8329432
• 单一同位素质量: 365.14186622
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClFN5O/c1-11-7-22-24(10-12-3-2-4-13(18)5-12)16(11)23-17(25)21-9-15-6-14(19)8-20-15/h2-5,7,14-15,20H,6,8-10H2,1H3,(H2,21,23,25)/t14-,15-/m0/s1
• InChIKey: LALVGOVTGZLMST-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.860055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.69797546
• LogD (pH = 7.4): 0.82264465
• Log P: 2.3047323
• 摩尔折射率: 106.6711 cm^3
• 极化性: 36.06097 Å^3
• 极化表面积: 70.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.81
• 极化表面积: 70.98 Å^2