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

• ChemBase编号: 539452
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(ncc(c1)C(=O)NCCCNc1ncc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-8-9-19(23-12-15)21-10-5-11-22-20(26)16-13-24-25(14-16)17-6-3-4-7-18(17)27-2/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: CPBMBGRLODLPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98109585
• LogD (pH = 7.4): 2.053362
• Log P: 2.2003746
• 摩尔折射率: 107.204 cm^3
• 极化性: 39.888527 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 3.18
• LOG S: -4.58
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8