4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 343335
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-2-3-17-21-19(24-28-17)26-9-6-14(7-10-26)18-23-22-16(27(18)15-4-5-15)12-25-11-8-20-13-25/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: DCSYFHWSQFHZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0860497
• LogD (pH = 7.4): 1.5514842
• Log P: 1.6122022
• 摩尔折射率: 108.0242 cm^3
• 极化性: 38.89371 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.29
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7