1-cyclobutanecarbonyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 731764
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCC1)Cn1cncc1
• InChI: InChI=1S/C18H26N6O/c1-2-24-16(12-22-11-8-19-13-22)20-21-17(24)14-6-9-23(10-7-14)18(25)15-4-3-5-15/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: AMKLEBPZPOBHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08686433
• LogD (pH = 7.4): 0.37789434
• Log P: 0.43860355
• 摩尔折射率: 97.1038 cm^3
• 极化性: 36.221447 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5