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

• ChemBase编号: 405464
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCn1cncc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H18ClN5O3/c1-25-13-2-3-16(14(18)9-13)26-10-12-8-15(22-21-12)17(24)20-5-7-23-6-4-19-11-23/h2-4,6,8-9,11H,5,7,10H2,1H3,(H,20,24)(H,21,22)
• InChIKey: XUECUJDGFYMCRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0459611
• LogD (pH = 7.4): 1.5036132
• Log P: 1.5776998
• 摩尔折射率: 97.5103 cm^3
• 极化性: 36.675747 Å^3
• 极化表面积: 94.06 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: 0.62
• LOG S: -2.47
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 8