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

• ChemBase编号: 771451
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-21(2)9-14-10-22(11-15(14)12-23)18(24)17-8-16(19-20-17)13-6-4-3-5-7-13/h3-8,14-15,23H,9-12H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: RGUYXHSYECYKKA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7096748
• LogD (pH = 7.4): -1.229587
• Log P: 0.01749276
• 摩尔折射率: 95.1297 cm^3
• 极化性: 37.075333 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.22
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5