5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase编号: 735369
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(C(=O)N2C(C=CC2)CCC)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-2-4-14-5-3-8-22(14)19(23)16-9-13(20-21-16)11-24-15-6-7-17-18(10-15)26-12-25-17/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,20,21)
• InChIKey: USASWIKSAWKXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-5-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazole
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.069395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8106532
• LogD (pH = 7.4): 2.8097596
• Log P: 2.8106658
• 摩尔折射率: 96.8588 cm^3
• 极化性: 36.505714 Å^3
• 极化表面积: 76.68 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: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6