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

• ChemBase编号: 534063
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1cc(n2nccc2)ccc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H28N6O/c30-22-18-26(16-19-5-3-6-20(15-19)29-10-4-9-25-29)17-21(22)27-11-13-28(14-12-27)23-7-1-2-8-24-23/h1-10,15,21-22,30H,11-14,16-18H2/t21-,22-/m0/s1
• InChIKey: VDJKQHIHRAVHKB-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0185727
• LogD (pH = 7.4): 1.048072
• Log P: 2.3920376
• 摩尔折射率: 119.3504 cm^3
• 极化性: 46.036484 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: 2.09
• LOG S: -3.56
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5