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

• ChemBase编号: 366501
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CCC(N(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)C)c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-4-19(15-8-6-10-21-13-15)24(2)20(25)18-12-17(22-23-18)14-7-5-9-16(11-14)26-3/h5-13,19H,4H2,1-3H3,(H,22,23)
• InChIKey: YEKXBNYLHOZUJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.326793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.748041
• LogD (pH = 7.4): 2.810788
• Log P: 2.816726
• 摩尔折射率: 101.1206 cm^3
• 极化性: 39.505764 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6