1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 644195
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c25-15-17-7-5-16(6-8-17)11-18-9-10-23(13-18)21(26)14-24-20-4-2-1-3-19(20)12-22-24/h1-8,12,18,25H,9-11,13-15H2
• InChIKey: NMMSTWOWRZDDAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(indazol-1-yl)ethanone
• 别名: (4-{[1-(1H-indazol-1-ylacetyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1201584
• LogD (pH = 7.4): 2.1201696
• Log P: 2.1201696
• 摩尔折射率: 112.5138 cm^3
• 极化性: 40.07173 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.65
• LOG S: -4.01
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5