N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 442599
• 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)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H17N3O4/c1-11-3-5-15(25-11)13-8-14(20-19-13)18(22)21(2)9-12-4-6-16-17(7-12)24-10-23-16/h3-8H,9-10H2,1-2H3,(H,19,20)
• InChIKey: HXMREUMPPRGUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.665727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.135723
• LogD (pH = 7.4): 2.113652
• Log P: 2.1360135
• 摩尔折射率: 91.179 cm^3
• 极化性: 35.31822 Å^3
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 4