N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 374062
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(ncc1)CCC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCCn1nccc1C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-11-24-17(8-10-23-24)18(25)22-12-15-5-4-9-20-19(15)26-16-7-6-14(2)21-13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
• InChIKey: MBSBGLHXOAUIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-propylpyrazole-3-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.262821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6529976
• LogD (pH = 7.4): 1.7879466
• Log P: 1.7899969
• 摩尔折射率: 109.5312 cm^3
• 极化性: 37.16158 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7