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

• ChemBase编号: 658557
• 分子式: C21H19N5O4
• 平均质量: 405.40666
• 单一同位素质量: 405.14370411
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C21H19N5O4/c1-25(11-15-10-22-20-4-2-3-7-26(15)20)21(27)17-8-14(23-24-17)12-28-16-5-6-18-19(9-16)30-13-29-18/h2-10H,11-13H2,1H3,(H,23,24)
• InChIKey: NHYXEHRLFDHBCG-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}-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86335105
• LogD (pH = 7.4): 1.4756119
• Log P: 1.5020869
• 摩尔折射率: 109.3339 cm^3
• 极化性: 40.833126 Å^3
• 极化表面积: 93.98 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: 1
• Log P: 1.92
• LOG S: -3.57
• 极化表面积: 93.98 Å^2
• 可自由旋转的化学键: 6