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

• ChemBase编号: 656400
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(Cn2nccc2)cc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C24H30N6O/c31-23-19-27(16-20-5-7-21(8-6-20)17-30-11-3-10-26-30)18-22(23)28-12-14-29(15-13-28)24-4-1-2-9-25-24/h1-11,22-23,31H,12-19H2/t22-,23-/m0/s1
• InChIKey: OUTGPSQEIJEFLS-GOTSBHOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9344822
• LogD (pH = 7.4): 1.1378945
• Log P: 2.4585524
• 摩尔折射率: 134.5047 cm^3
• 极化性: 47.114487 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 6