3-(3-methoxyphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 827500
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-7-8-18(23-12-14)21-9-4-10-22-20(26)17-13-24-25-19(17)15-5-3-6-16(11-15)27-2/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
• InChIKey: YTRZQGAGLXKWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.761772
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2325153
• LogD (pH = 7.4): 2.3034353
• Log P: 2.4518158
• 摩尔折射率: 107.2939 cm^3
• 极化性: 40.5671 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8