2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 650718
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)c1ccc(o1)C)CC
• InChI: InChI=1S/C19H28N4O4/c1-3-22(6-7-24)9-14-10-23(11-15(14)12-25)19(26)17-8-16(20-21-17)18-5-4-13(2)27-18/h4-5,8,14-15,24-25H,3,6-7,9-12H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: QBNKDHSSYTWVOM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-{ethyl[((3R*,4R*)-4-(hydroxymethyl)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 8.57102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8016255
• LogD (pH = 7.4): -2.3685434
• Log P: -1.4121349
• 摩尔折射率: 103.7112 cm^3
• 极化性: 40.03725 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.5
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 8