3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 535853
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)11-17(23)8-10-21(12-17)16(22)14-5-3-13(4-6-14)15-7-9-18-19-15/h3-7,9,23H,8,10-12H2,1-2H3,(H,18,19)
• InChIKey: XCSRPEUACONZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.915529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3871536
• LogD (pH = 7.4): -0.7890949
• Log P: 0.809011
• 摩尔折射率: 90.149 cm^3
• 极化性: 35.22317 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.2
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4