5-(2-chloro-4-methoxyphenoxymethyl)-N-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 828965
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)CC
• InChI: InChI=1S/C16H20ClN3O4/c1-3-20(6-7-21)16(22)14-8-11(18-19-14)10-24-15-5-4-12(23-2)9-13(15)17/h4-5,8-9,21H,3,6-7,10H2,1-2H3,(H,18,19)
• InChIKey: FVUURUISDSLFKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5611426
• LogD (pH = 7.4): 1.5602746
• Log P: 1.5611548
• 摩尔折射率: 91.5074 cm^3
• 极化性: 34.576805 Å^3
• 极化表面积: 87.68 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: 0.55
• LOG S: -2.25
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8