[4-({1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 440552
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-14-16-6-4-15(5-7-16)11-17-8-10-25(13-17)21(27)20-12-19(23-24-20)18-3-1-2-9-22-18/h1-7,9,12,17,26H,8,10-11,13-14H2,(H,23,24)
• InChIKey: HYIKCWRAAWPIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 8.829216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2782528
• LogD (pH = 7.4): 2.2629938
• Log P: 2.27847
• 摩尔折射率: 104.2545 cm^3
• 极化性: 40.56779 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5