1-[3-({3-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 391827
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(C(=O)N2C(C=CC2)CO)n[nH]c(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H19N3O4/c1-12(23)13-4-2-6-16(8-13)25-11-14-9-17(20-19-14)18(24)21-7-3-5-15(21)10-22/h2-6,8-9,15,22H,7,10-11H2,1H3,(H,19,20)
• InChIKey: STDVZZMBLWKTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({5-[2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]-2H-pyrazol-3-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[2-(hydroxymethyl)-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 10.066916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73106617
• LogD (pH = 7.4): 0.73016757
• Log P: 0.73107886
• 摩尔折射率: 93.9134 cm^3
• 极化性: 34.71986 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.05
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6