[(3S,4S)-4-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 860272
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CO)CO)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O4/c1-24-14-4-2-3-11(5-14)15-6-16(19-18-15)17(23)20-7-12(9-21)13(8-20)10-22/h2-6,12-13,21-22H,7-10H2,1H3,(H,18,19)/t12-,13-/m0/s1
• InChIKey: MSZDVKVOQPSSTR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3S*,4S*)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3,4-pyrrolidinediyl)dimethanol

理论计算性质

JChem

• Acid pKa: 9.331302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.28375208
• LogD (pH = 7.4): -0.2886064
• Log P: -0.28367287
• 摩尔折射率: 89.8661 cm^3
• 极化性: 35.01295 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: -1.82
• LOG S: -1.37
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5