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

• ChemBase编号: 625357
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1(c(nnc1C1CCN(CC1)C)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C)Cn1cncc1
• InChI: InChI=1S/C14H22N6/c1-3-20-13(10-19-9-6-15-11-19)16-17-14(20)12-4-7-18(2)8-5-12/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: ZLWFCZHLHIRLFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.425715
• LogD (pH = 7.4): -1.2135357
• Log P: -0.012655679
• 摩尔折射率: 80.8324 cm^3
• 极化性: 29.806978 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 0.48
• LOG S: -0.6
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4