5-(3-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 481682
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H20N4O3/c1-13-5-3-6-14(21-13)11-20-19(24)18-9-15(22-23-18)12-26-17-8-4-7-16(10-17)25-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: IMQOCVPNBDYNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6999393
• LogD (pH = 7.4): 1.7769527
• Log P: 1.786371
• 摩尔折射率: 97.29 cm^3
• 极化性: 36.91847 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -5.31
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6