3-(5-methylfuran-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 438826
• 分子式: C11H11N7O2
• 平均质量: 273.25074
• 单一同位素质量: 273.09742263
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C11H11N7O2/c1-6-2-3-9(20-6)7-4-8(14-13-7)11(19)12-5-10-15-17-18-16-10/h2-4H,5H2,1H3,(H,12,19)(H,13,14)(H,15,16,17,18)
• InChIKey: BGRQTFMFLJVDDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-(1H-tetrazol-5-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.113036
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5836109
• LogD (pH = 7.4): -2.0059521
• Log P: -0.38193965
• 摩尔折射率: 72.103 cm^3
• 极化性: 26.156334 Å^3
• 极化表面积: 125.38 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: 6
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.75
• 极化表面积: 125.38 Å^2
• 可自由旋转的化学键: 4