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

• ChemBase编号: 732629
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nncn1CCc1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-4-26-18(12-17(24-26)15(2)3)20(27)21-13-19-23-22-14-25(19)11-10-16-8-6-5-7-9-16/h5-9,12,14-15H,4,10-11,13H2,1-3H3,(H,21,27)
• InChIKey: QUOZXHGYGULXPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.082463
• LogD (pH = 7.4): 2.0826495
• Log P: 2.0826519
• 摩尔折射率: 118.7304 cm^3
• 极化性: 39.516212 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8