2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 446000
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H17N5O/c24-18(14-7-2-1-6-13(14)17-20-12-21-22-17)23-11-5-9-16(23)15-8-3-4-10-19-15/h1-4,6-8,10,12,16H,5,9,11H2,(H,20,21,22)
• InChIKey: AHFWIEQCIUTZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 8.822073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3982742
• LogD (pH = 7.4): 2.3968518
• Log P: 2.4128616
• 摩尔折射率: 102.4222 cm^3
• 极化性: 34.69366 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.11
• LOG S: -1.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3