3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(pyrrolidin-1-yl)methyl]pyridine

• ChemBase编号: 369267
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(nc(n[nH]1)C1CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C(c1[nH]nc(n1)C1CC1)N1CCCC1
• InChI: InChI=1S/C15H19N5/c1-2-9-20(8-1)13(12-4-3-7-16-10-12)15-17-14(18-19-15)11-5-6-11/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H,17,18,19)
• InChIKey: XINQLUBDPIMKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(pyrrolidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)(pyrrolidin-1-yl)methyl]pyridine
• 别名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(pyrrolidin-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 7.539392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1931409
• LogD (pH = 7.4): 1.7393358
• Log P: 1.8247938
• 摩尔折射率: 78.5548 cm^3
• 极化性: 29.662521 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4