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

• ChemBase编号: 463053
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC1(CC1)CC
• Canonical SMILES: CCC1(CNC(=O)c2n[nH]c(c2)COc2ccc(cc2Cl)OC)CC1
• InChI: InChI=1S/C18H22ClN3O3/c1-3-18(6-7-18)11-20-17(23)15-8-12(21-22-15)10-25-16-5-4-13(24-2)9-14(16)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: LQJXEQHAXPPCKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2738152
• LogD (pH = 7.4): 3.2658105
• Log P: 3.2739196
• 摩尔折射率: 96.5109 cm^3
• 极化性: 36.86152 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8