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

• ChemBase编号: 722878
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n[nH]cc1)c1ncc(C(=O)NCCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O2/c1-25-16-7-4-14(5-8-16)3-2-11-20-19(24)15-6-9-17(21-13-15)18-10-12-22-23-18/h4-10,12-13H,2-3,11H2,1H3,(H,20,24)(H,22,23)
• InChIKey: ZSMRKHPNSTWMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8530118
• LogD (pH = 7.4): 2.853031
• Log P: 2.8530314
• 摩尔折射率: 96.3876 cm^3
• 极化性: 37.669525 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.58
• LOG S: -3.86
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7