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

• ChemBase编号: 383840
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H23N3O2/c23-12-14-3-1-13(2-4-14)9-15-7-8-22(11-15)19(24)18-10-17(20-21-18)16-5-6-16/h1-4,10,15-16,23H,5-9,11-12H2,(H,20,21)
• InChIKey: HBYRVHRSCOBJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9882658
• LogD (pH = 7.4): 1.986201
• Log P: 1.9883829
• 摩尔折射率: 94.0099 cm^3
• 极化性: 35.22134 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: 0.67
• LOG S: -2.15
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5