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

• ChemBase编号: 526792
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2ccc(OCc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-14-22-19(25-24-14)18-6-4-12-26(18)20(27)23-15-7-9-17(10-8-15)28-13-16-5-2-3-11-21-16/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: SAQRWPQRANZGPO-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-[4-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[4-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[4-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5688872
• LogD (pH = 7.4): 2.5309243
• Log P: 2.5774758
• 摩尔折射率: 106.4996 cm^3
• 极化性: 39.64419 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.17
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5