1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 780604
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(cn(nc1)C)NC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-22-11-15(10-19-22)20-17(23)21-16-4-2-3-13(16)9-12-5-7-14(18)8-6-12/h5-8,10-11,13,16H,2-4,9H2,1H3,(H2,20,21,23)/t13-,16-/m0/s1
• InChIKey: GLKUYNPIHLPGNV-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(1-methylpyrazol-4-yl)urea
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.402018
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.969674
• LogD (pH = 7.4): 2.9696548
• Log P: 2.969696
• 摩尔折射率: 99.195 cm^3
• 极化性: 32.665726 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.09
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4