1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 486380
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1c(n[nH]c1CC(=O)N1C(c2ncccc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C18H18N6O/c25-17(24-11-3-5-15(24)14-4-1-2-8-20-14)12-16-21-18(23-22-16)13-6-9-19-10-7-13/h1-2,4,6-10,15H,3,5,11-12H2,(H,21,22,23)
• InChIKey: MZSQKRGGUPULCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 2-{1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• Acid pKa: 8.090771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6632172
• LogD (pH = 7.4): 1.6015515
• Log P: 1.6798339
• 摩尔折射率: 103.7939 cm^3
• 极化性: 35.854168 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -0.91
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4