N-[3-(4-methoxyphenyl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 379208
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)NCCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-24-14-17(13-23-24)19-10-7-16(12-22-19)20(25)21-11-3-4-15-5-8-18(26-2)9-6-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,21,25)
• InChIKey: KIRUQAIGCCTBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.828487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5905828
• LogD (pH = 7.4): 2.5908537
• Log P: 2.5908573
• 摩尔折射率: 111.9756 cm^3
• 极化性: 39.428894 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7