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

• ChemBase编号: 795247
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-11(2)13-9-14(23(3)22-13)17(24)18-10-15-19-16(21-20-15)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: LTKYGOFNQIWTCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.203921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5135251
• LogD (pH = 7.4): 1.5078642
• Log P: 1.5138038
• 摩尔折射率: 114.8191 cm^3
• 极化性: 34.821228 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.95
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5