N-[1-(furan-2-yl)ethyl]-5-(4-methoxyphenyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 846198
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N(C(c2occc2)C)C)n[nH]c(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C18H19N3O3/c1-12(17-5-4-10-24-17)21(2)18(22)16-11-15(19-20-16)13-6-8-14(23-3)9-7-13/h4-12H,1-3H3,(H,19,20)
• InChIKey: UIGDLCDSKCMATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-5-(4-methoxyphenyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-5-(4-methoxyphenyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-5-(4-methoxyphenyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5721097
• LogD (pH = 7.4): 2.5712407
• Log P: 2.5721226
• 摩尔折射率: 91.1444 cm^3
• 极化性: 35.412167 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.2
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5