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

• ChemBase编号: 529736
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-14-17-13-24(12-16(17)11-23-6-8-27-9-7-23)20(26)19-10-18(21-22-19)15-4-2-1-3-5-15/h1-5,10,16-17,25H,6-9,11-14H2,(H,21,22)/t16-,17-/m1/s1
• InChIKey: SUNDPFMUGXLHFF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.378952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2788346
• LogD (pH = 7.4): 0.1700124
• Log P: 0.36424446
• 摩尔折射率: 104.2042 cm^3
• 极化性: 40.719376 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -1.19
• LOG S: -2.19
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5