N-(furan-3-ylmethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 492001
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1ccoc1)C
• InChI: InChI=1S/C18H19N3O4/c1-21(10-13-7-8-24-11-13)18(22)15-9-14(19-20-15)12-25-17-6-4-3-5-16(17)23-2/h3-9,11H,10,12H2,1-2H3,(H,19,20)
• InChIKey: KTVMLEFCLRMSIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.082564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1551106
• LogD (pH = 7.4): 2.154244
• Log P: 2.155123
• 摩尔折射率: 92.7877 cm^3
• 极化性: 34.783165 Å^3
• 极化表面积: 80.59 Å^2