3-(4-methoxyphenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 629843
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-12-20-8-7-16(13)21-9-10-22-19(25)18-11-17(23-24-18)14-3-5-15(26-2)6-4-14/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: PTNLDYVRZNKRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6559105
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7327476
• LogD (pH = 7.4): 0.7815142
• Log P: 1.2369322
• 摩尔折射率: 101.9925 cm^3
• 极化性: 38.717865 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7