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

• ChemBase编号: 383501
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nn(c(c1)c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C18H19N3O3/c1-20-17(14-6-3-2-4-7-14)12-16(19-20)18(23)21(9-10-22)13-15-8-5-11-24-15/h2-8,11-12,22H,9-10,13H2,1H3
• InChIKey: VJHSAZKWUNFJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7467917
• LogD (pH = 7.4): 1.7467928
• Log P: 1.7467929
• 摩尔折射率: 101.7707 cm^3
• 极化性: 35.27838 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.03
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6