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

• ChemBase编号: 558638
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H20ClN5O3/c1-11-8-20-17(21-11)9-24(2)18(25)15-6-12(22-23-15)10-27-16-5-4-13(26-3)7-14(16)19/h4-8H,9-10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: QALBVSPUOUEAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0766836
• LogD (pH = 7.4): 1.6848998
• Log P: 1.7049887
• 摩尔折射率: 101.9524 cm^3
• 极化性: 38.431152 Å^3
• 极化表面积: 96.13 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: 1.96
• LOG S: -5.13
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6