(1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase编号: 776875
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(C(=O)N2C(C=CC2)CO)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O5/c21-8-12-2-1-5-20(12)17(22)14-6-11(18-19-14)9-23-13-3-4-15-16(7-13)25-10-24-15/h1-4,6-7,12,21H,5,8-10H2,(H,18,19)
• InChIKey: ZRTXOKVFQDJXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC传统名: (1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-2,5-dihydropyrrol-2-yl)methanol
• 别名: [1-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.066916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.79665214
• LogD (pH = 7.4): 0.79575354
• Log P: 0.7966648
• 摩尔折射率: 89.2775 cm^3
• 极化性: 33.50224 Å^3
• 极化表面积: 96.91 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: 6
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.2
• 极化表面积: 96.91 Å^2
• 可自由旋转的化学键: 5