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

• ChemBase编号: 639953
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NC(c2ncccc2C)CC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O2/c1-4-17(18-13(2)7-6-10-21-18)23-20(25)16-12-22-24-19(16)14-8-5-9-15(11-14)26-3/h5-12,17H,4H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: QOVUOQRVBPHMKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.707299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3728983
• LogD (pH = 7.4): 3.4173849
• Log P: 3.4201312
• 摩尔折射率: 100.9405 cm^3
• 极化性: 39.42902 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.68
• LOG S: -2.74
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6