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

• ChemBase编号: 744126
• 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)NCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20ClN5O3/c1-10-14(11(2)22-21-10)8-20-18(25)16-6-12(23-24-16)9-27-17-5-4-13(26-3)7-15(17)19/h4-7H,8-9H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: DRCVYUMUUYVJIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108395
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0274293
• LogD (pH = 7.4): 2.022117
• Log P: 2.0303614
• 摩尔折射率: 103.611 cm^3
• 极化性: 38.344513 Å^3
• 极化表面积: 104.92 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: 3
• Log P: 2.66
• LOG S: -5.66
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6