(1R,2S)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 546442
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N[C@@H]1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1cc(nc2n1ncc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O/c19-12-6-4-11(5-7-12)15-10-17(24-16(23-15)8-9-21-24)22-14-3-1-2-13(14)18(20)25/h4-10,13-14,22H,1-3H2,(H2,20,25)/t13-,14+/m1/s1
• InChIKey: YHLMNGYCXSJXOJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide
• 别名: (1R*,2S*)-2-{[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.832177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3171916
• LogD (pH = 7.4): 2.3172302
• Log P: 2.3172307
• 摩尔折射率: 102.5226 cm^3
• 极化性: 35.65578 Å^3
• 极化表面积: 85.31 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: 1.66
• LOG S: -3.09
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4