4-(1-ethyl-1H-imidazol-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 737878
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H24N6O/c1-2-21-12-8-18-15(21)13-6-10-22(11-7-13)17(24)16-20-19-14-5-3-4-9-23(14)16/h8,12-13H,2-7,9-11H2,1H3
• InChIKey: ARUZTAUKNIYJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23962136
• LogD (pH = 7.4): 0.41215298
• Log P: 0.44295478
• 摩尔折射率: 93.2487 cm^3
• 极化性: 34.111053 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.08
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3