5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-oxopyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 437120
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C16H17ClN4O4/c1-24-10-2-3-14(11(17)7-10)25-8-9-6-13(21-20-9)16(23)19-12-4-5-18-15(12)22/h2-3,6-7,12H,4-5,8H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: HUMBBDQAILEXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100084
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.66577303
• LogD (pH = 7.4): 0.65751415
• Log P: 0.66588074
• 摩尔折射率: 91.015 cm^3
• 极化性: 34.490105 Å^3
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.36
• LOG S: -2.01
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6