2-(1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 721870
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N4O4/c26-21(25-9-3-5-18(25)16-4-1-2-8-22-16)17-10-14(23-24-17)12-27-15-6-7-19-20(11-15)29-13-28-19/h1-2,4,6-8,10-11,18H,3,5,9,12-13H2,(H,23,24)
• InChIKey: NWSHNVNFWUVUHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.263061
• LogD (pH = 7.4): 2.2762525
• Log P: 2.2773354
• 摩尔折射率: 104.1852 cm^3
• 极化性: 39.921577 Å^3
• 极化表面积: 89.57 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: 1
• Log P: 1.98
• LOG S: -4.51
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 5