N-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598070
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(c1occc1)O
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC(c1ccco1)O
• InChI: InChI=1S/C14H19N3O3/c1-9(2)10-7-11(17(3)16-10)14(19)15-8-12(18)13-5-4-6-20-13/h4-7,9,12,18H,8H2,1-3H3,(H,15,19)
• InChIKey: WXRJOEDTAQTAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-hydroxyethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(2-furyl)-2-hydroxyethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.029497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9246239
• LogD (pH = 7.4): 0.9246985
• Log P: 0.9247005
• 摩尔折射率: 85.5729 cm^3
• 极化性: 27.99287 Å^3
• 极化表面积: 80.29 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: 2
• Log P: 0.28
• LOG S: -2.77
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5