3-(5-methylfuran-2-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 601308
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: n1(c(nnn1)CNC(=O)c1cc(n[nH]1)c1oc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H15N7O2/c1-11-7-8-15(26-11)13-9-14(20-19-13)17(25)18-10-16-21-22-23-24(16)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,25)(H,19,20)
• InChIKey: YJPRSKVUZDPBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3994191
• LogD (pH = 7.4): 1.378453
• Log P: 1.3996948
• 摩尔折射率: 96.7773 cm^3
• 极化性: 36.341774 Å^3
• 极化表面积: 114.52 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: 6
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.97
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 5