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

• ChemBase编号: 533515
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c[nH]nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H27ClN4O/c1-3-23(2)9-16-11-24(12-17(16)13-25)10-15-8-21-22-19(15)14-4-6-18(20)7-5-14/h4-8,16-17,25H,3,9-13H2,1-2H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: GZPYYVHRYWTGFP-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.426708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1238964
• LogD (pH = 7.4): -0.6094627
• Log P: 2.2670007
• 摩尔折射率: 104.4765 cm^3
• 极化性: 41.31061 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 1.99
• LOG S: -2.54
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7