[(3R,4R)-4-[(dimethylamino)methyl]-1-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 554486
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-14-5-7-15(8-6-14)18-9-19(22-21-18)20(26)24-11-16(10-23(2)3)17(12-24)13-25/h5-9,16-17,25H,4,10-13H2,1-3H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: JFAWDVQNCIUUBY-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.622116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7517585
• LogD (pH = 7.4): -0.27148497
• Log P: 0.9839813
• 摩尔折射率: 104.7719 cm^3
• 极化性: 40.682182 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: 0.19
• LOG S: -3.27
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6