5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 525570
• 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)NCCc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H19ClN4O3/c1-26-15-5-6-18(16(20)11-15)27-12-14-10-17(24-23-14)19(25)22-9-7-13-4-2-3-8-21-13/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OHDWTNRPLFBLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.11398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4519665
• LogD (pH = 7.4): 2.4873781
• Log P: 2.4960582
• 摩尔折射率: 102.2027 cm^3
• 极化性: 38.916687 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.8
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8