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

• ChemBase编号: 433662
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)CCC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C19H21N7O/c1-12-20-9-8-16(21-12)14-5-3-6-15(11-14)23-19(27)26-10-4-7-17(26)18-22-13(2)24-25-18/h3,5-6,8-9,11,17H,4,7,10H2,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: IWMGOHBLVFLUBA-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-[3-(2-methylpyrimidin-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.750622
• LogD (pH = 7.4): 2.7064407
• Log P: 2.7529128
• 摩尔折射率: 104.1558 cm^3
• 极化性: 39.341938 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.04
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3