N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 699795
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C19H21N3O3/c1-13-8-9-18(25-13)15-12-16(21-20-15)19(24)22(2)11-10-17(23)14-6-4-3-5-7-14/h3-9,12,17,23H,10-11H2,1-2H3,(H,20,21)
• InChIKey: GTCXFRPSKRBBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.670807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9421177
• LogD (pH = 7.4): 1.9202964
• Log P: 1.942405
• 摩尔折射率: 96.24 cm^3
• 极化性: 37.14159 Å^3
• 极化表面积: 82.36 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: 2
• Log P: 1.34
• LOG S: -2.82
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6