N-[3-(4-methoxyphenyl)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 832027
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-25-16-6-4-14(5-7-16)3-2-10-21-19(24)18-13-17(22-23-18)15-8-11-20-12-9-15/h4-9,11-13H,2-3,10H2,1H3,(H,21,24)(H,22,23)
• InChIKey: LVEKBGNMAMVPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3782117
• LogD (pH = 7.4): 2.3822284
• Log P: 2.3871822
• 摩尔折射率: 96.6371 cm^3
• 极化性: 37.667385 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: 1.49
• LOG S: -2.92
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7