1-[3-({3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 376865
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H19N3O4/c1-11(21)12-3-2-4-15(7-12)24-10-13-8-16(19-18-13)17(23)20-6-5-14(22)9-20/h2-4,7-8,14,22H,5-6,9-10H2,1H3,(H,18,19)/t14-/m0/s1
• InChIKey: ZDVGOOQXKZWGFJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[(3S)-3-hydroxy-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 10.0813055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26381058
• LogD (pH = 7.4): 0.2629413
• Log P: 0.2638229
• 摩尔折射率: 88.4602 cm^3
• 极化性: 33.134514 Å^3
• 极化表面积: 95.52 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: 0.34
• LOG S: -3.86
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5