(3R,5S)-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 652123
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-18-12-21(24-13-18)23(29)27-11-10-20-19(14-27)22(26-25-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21,24,28H,10-14H2,(H,25,26)/t18-,21+/m1/s1
• InChIKey: FKMIWGQZYCOBBF-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-[(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.995428
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2603002
• LogD (pH = 7.4): 0.10160724
• Log P: 1.8357168
• 摩尔折射率: 112.4957 cm^3
• 极化性: 45.702847 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.55
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3