N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 534389
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O4/c1-11-2-4-15(25-11)13-9-14(21-20-13)18(22)19-7-6-12-3-5-16-17(8-12)24-10-23-16/h2-5,8-9H,6-7,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: PZMXGADQHKFYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2007277
• LogD (pH = 7.4): 2.1801164
• Log P: 2.2009988
• 摩尔折射率: 91.0373 cm^3
• 极化性: 35.320312 Å^3
• 极化表面积: 89.38 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.37
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 5