(3S,4S)-4-(dimethylamino)-1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol

• ChemBase编号: 457888
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(n2c(nc(c1)c1ccc(cc1)F)ccn2)N1C[C@@H]([C@H](CC1)N(C)C)O
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)c1cc(nc2n1ncc2)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN5O/c1-23(2)16-8-10-24(12-17(16)26)19-11-15(13-3-5-14(20)6-4-13)22-18-7-9-21-25(18)19/h3-7,9,11,16-17,26H,8,10,12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: HMFJCDLRHBFLKO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-piperidinol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.208918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9421713
• LogD (pH = 7.4): 0.5226441
• Log P: 2.3625965
• 摩尔折射率: 108.9843 cm^3
• 极化性: 38.427162 Å^3
• 极化表面积: 56.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.79
• 极化表面积: 56.9 Å^2