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

• ChemBase编号: 658548
• 分子式: C16H17ClN6O3
• 平均质量: 376.79758
• 单一同位素质量: 376.10506611
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H17ClN6O3/c1-9-19-15(23-20-9)7-18-16(24)13-5-10(21-22-13)8-26-14-4-3-11(25-2)6-12(14)17/h3-6H,7-8H2,1-2H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: HZHFXMPFDFIVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.773164
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5222359
• LogD (pH = 7.4): 1.5051111
• Log P: 1.5227969
• 摩尔折射率: 96.9953 cm^3
• 极化性: 35.759697 Å^3
• 极化表面积: 117.81 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: 6
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 7