[(3R,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 835111
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C20H34N4O3/c1-4-24-19(10-18(21-24)9-15(2)3)20(26)23-12-16(17(13-23)14-25)11-22-5-7-27-8-6-22/h10,15-17,25H,4-9,11-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: CEZMHNWTNFZHBJ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2679062
• LogD (pH = 7.4): 0.18535605
• Log P: 0.37514657
• 摩尔折射率: 117.7726 cm^3
• 极化性: 40.681583 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.54
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7