4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(furan-2-carbonyl)piperidine

• ChemBase编号: 793579
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2occc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccco1)Cn1cccn1
• InChI: InChI=1S/C18H22N6O2/c1-2-24-16(13-23-9-4-8-19-23)20-21-17(24)14-6-10-22(11-7-14)18(25)15-5-3-12-26-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3
• InChIKey: MQMMEIJNPSBQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(furan-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45103234
• LogD (pH = 7.4): 0.45131022
• Log P: 0.45131376
• 摩尔折射率: 109.2169 cm^3
• 极化性: 35.863445 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.59
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5