(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase编号: 531311
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C(C=CC2)CO)cc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H21N3O2/c1-13-10-14(2)21(19-13)11-15-5-7-16(8-6-15)18(23)20-9-3-4-17(20)12-22/h3-8,10,17,22H,9,11-12H2,1-2H3
• InChIKey: AJZKIBFASBZQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC传统名: (1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: (1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.052186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4770907
• LogD (pH = 7.4): 1.4798237
• Log P: 1.4798588
• 摩尔折射率: 102.4991 cm^3
• 极化性: 33.702232 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.95
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4