[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 570871
• 分子式: C14H21F3N4O2
• 平均质量: 334.3373496
• 单一同位素质量: 334.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H21F3N4O2/c1-3-20(2)5-9-6-21(7-10(9)8-22)13(23)11-4-12(19-18-11)14(15,16)17/h4,9-10,22H,3,5-8H2,1-2H3,(H,18,19)/t9-,10-/m1/s1
• InChIKey: HUFVOQCAPQXXAQ-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 8.30942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1957898
• LogD (pH = 7.4): -1.9004976
• Log P: -1.0923576
• 摩尔折射率: 80.7158 cm^3
• 极化性: 29.242756 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.33
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6