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

• ChemBase编号: 730691
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C20H21N3O2S/c24-12-16-3-1-2-14(9-16)8-15-4-6-23(11-15)20(25)19-10-18(21-22-19)17-5-7-26-13-17/h1-3,5,7,9-10,13,15,24H,4,6,8,11-12H2,(H,21,22)
• InChIKey: MYFGMLPDRJBSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.241461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8906446
• LogD (pH = 7.4): 2.8846753
• Log P: 2.8907342
• 摩尔折射率: 103.8892 cm^3
• 极化性: 40.11105 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5