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

• ChemBase编号: 605579
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)cc(n[nH]1)c1ncccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]nc(c1)c1ccccn1)CC
• InChI: InChI=1S/C19H27N5O3/c1-2-23(7-8-25)10-14-11-24(12-15(14)13-26)19(27)18-9-17(21-22-18)16-5-3-4-6-20-16/h3-6,9,14-15,25-26H,2,7-8,10-13H2,1H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: LJDBWSQIXICOLE-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696308
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8950183
• LogD (pH = 7.4): -2.458386
• Log P: -1.4112098
• 摩尔折射率: 103.6417 cm^3
• 极化性: 40.492634 Å^3
• 极化表面积: 105.58 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: -2.0
• LOG S: -1.52
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 8