5-(3-methoxyphenoxymethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 618352
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1n[nH]c(c1)COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C22H23N5O3/c1-15-20(27-10-5-4-9-21(27)23-15)13-26(2)22(28)19-11-16(24-25-19)14-30-18-8-6-7-17(12-18)29-3/h4-12H,13-14H2,1-3H3,(H,24,25)
• InChIKey: GBGAJFSGSIFVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1824243
• LogD (pH = 7.4): 1.829692
• Log P: 1.8525523
• 摩尔折射率: 114.6217 cm^3
• 极化性: 42.616405 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.72
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6