5-(2-chloro-4-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 418758
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-12-4-3-5-13(22-12)10-21-19(25)17-8-14(23-24-17)11-27-18-7-6-15(26-2)9-16(18)20/h3-9H,10-11H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: CCJXESRXDNGUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.303984
• LogD (pH = 7.4): 2.380997
• Log P: 2.3904157
• 摩尔折射率: 102.0948 cm^3
• 极化性: 38.841328 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: 3.13
• LOG S: -6.0
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6