2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 561018
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(NC(=O)N2C(c3nc(n[nH]3)C)CCC2)cc(nn1C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-12-19-17(22-21-12)15-9-6-10-25(15)18(26)20-16-11-14(23-24(16)2)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H,20,26)(H,19,21,22)
• InChIKey: JZKLWLQYOLXDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(2-methyl-5-phenylpyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3335495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4834106
• LogD (pH = 7.4): 2.4376936
• Log P: 2.484146
• 摩尔折射率: 111.0238 cm^3
• 极化性: 37.938034 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.4
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3