3-[(dimethylamino)methyl]-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 749267
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H22N4O3/c1-20(2)10-17(24)7-8-21(11-17)16(23)15-9-14(18-19-15)12-3-5-13(22)6-4-12/h3-6,9,22,24H,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: LREUHYNRPDBVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.297985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7668133
• LogD (pH = 7.4): -1.1729596
• Log P: -0.12790102
• 摩尔折射率: 92.0074 cm^3
• 极化性: 35.83396 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 3
• Log P: -1.58
• LOG S: -0.99
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4