(3R,4S)-4-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 665304
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C21H24FN5O2/c22-16-5-2-1-4-15(16)17-12-21(27-20(24-17)6-7-23-27)26-9-3-8-25(10-11-26)18-13-29-14-19(18)28/h1-2,4-7,12,18-19,28H,3,8-11,13-14H2/t18-,19-/m0/s1
• InChIKey: RYKQXGHQXQORIJ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl}oxolan-3-ol
• 别名: (3R*,4S*)-4-{4-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35490322
• LogD (pH = 7.4): 1.4126018
• Log P: 2.1440961
• 摩尔折射率: 118.0588 cm^3
• 极化性: 42.091362 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.69
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3