1-ethyl-3-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 474197
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccc(c1)c1nnn[nH]1)C(C)C
• InChI: InChI=1S/C17H21N7O/c1-4-24-15(9-14(21-24)11(2)3)17(25)18-10-12-6-5-7-13(8-12)16-19-22-23-20-16/h5-9,11H,4,10H2,1-3H3,(H,18,25)(H,19,20,22,23)
• InChIKey: INADARPVEVAJOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2920256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0423989
• LogD (pH = 7.4): 0.5337052
• Log P: 2.1321568
• 摩尔折射率: 119.3303 cm^3
• 极化性: 35.801235 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.46
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6