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

• ChemBase编号: 750698
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)Cc1ccco1
• InChI: InChI=1S/C19H19N3O4/c1-13(23)14-5-3-6-16(9-14)26-12-15-10-18(21-20-15)19(24)22(2)11-17-7-4-8-25-17/h3-10H,11-12H2,1-2H3,(H,20,21)
• InChIKey: QGLXSAUQRNZLDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7904304
• LogD (pH = 7.4): 1.7895596
• Log P: 1.7904428
• 摩尔折射率: 96.6048 cm^3
• 极化性: 35.998535 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 7