(3S,4S)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 492805
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: n1(ncc(c1)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O)c1c(F)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C23H27FN6O/c24-19-5-1-2-6-20(19)30-15-18(13-26-30)14-27-16-21(22(31)17-27)28-9-11-29(12-10-28)23-7-3-4-8-25-23/h1-8,13,15,21-22,31H,9-12,14,16-17H2/t21-,22-/m0/s1
• InChIKey: BGQOQPFBIUNUJU-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29526907
• LogD (pH = 7.4): 1.8040719
• Log P: 2.5347397
• 摩尔折射率: 119.5668 cm^3
• 极化性: 45.68466 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5