2-[5-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-3-yl]pyridine

• ChemBase编号: 746824
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nc(nn1CC)C1CCCC1)c1cc(n[nH]1)c1ncccc1
• Canonical SMILES: CCn1nc(nc1c1[nH]nc(c1)c1ccccn1)C1CCCC1
• InChI: InChI=1S/C17H20N6/c1-2-23-17(19-16(22-23)12-7-3-4-8-12)15-11-14(20-21-15)13-9-5-6-10-18-13/h5-6,9-12H,2-4,7-8H2,1H3,(H,20,21)
• InChIKey: WAMLDUZRAWINMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)-1H-pyrazol-3-yl]pyridine
• 别名: 2-[5-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-1H-pyrazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 9.603214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.522069
• LogD (pH = 7.4): 3.5195038
• Log P: 3.5221395
• 摩尔折射率: 111.0115 cm^3
• 极化性: 35.409943 Å^3
• 极化表面积: 72.28 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: 2.32
• LOG S: -3.43
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4