[(3R,4R)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 393674
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN(CC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnn(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H27ClN4O/c1-3-22(2)11-16-12-23(13-17(16)14-25)9-15-8-21-24(10-15)19-6-4-5-18(20)7-19/h4-8,10,16-17,25H,3,9,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FXIPZZPQIUNUTB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8866267
• LogD (pH = 7.4): -0.59634334
• Log P: 2.0155597
• 摩尔折射率: 104.3866 cm^3
• 极化性: 40.62555 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.46
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7