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

• ChemBase编号: 851666
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H19F2N3O2/c18-17(19)22-8-6-15(20-22)16(24)21-7-5-14(10-21)9-12-1-3-13(11-23)4-2-12/h1-4,6,8,14,17,23H,5,7,9-11H2
• InChIKey: NBYRXKLTFAGWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[1-(difluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}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): 2.5934997
• LogD (pH = 7.4): 2.5935
• Log P: 2.5935001
• 摩尔折射率: 96.9946 cm^3
• 极化性: 31.859964 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: -0.02
• LOG S: -2.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5