5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 683031
• 分子式: C20H17N5O4
• 平均质量: 391.38008
• 单一同位素质量: 391.12805405
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1cnc2n1cccc2
• InChI: InChI=1S/C20H17N5O4/c26-20(22-10-14-9-21-19-3-1-2-6-25(14)19)16-7-13(23-24-16)11-27-15-4-5-17-18(8-15)29-12-28-17/h1-9H,10-12H2,(H,22,26)(H,23,24)
• InChIKey: AXYDUEZIVDSMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1073065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6383063
• LogD (pH = 7.4): 1.2449131
• Log P: 1.2784108
• 摩尔折射率: 104.4372 cm^3
• 极化性: 39.00056 Å^3
• 极化表面积: 102.77 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: 7
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.59
• 极化表面积: 102.77 Å^2
• 可自由旋转的化学键: 6