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

• ChemBase编号: 369344
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCC(C)C)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(C)C)Cn1cncn1
• InChI: InChI=1S/C17H29N7/c1-4-24-16(11-23-13-18-12-19-23)20-21-17(24)15-6-9-22(10-7-15)8-5-14(2)3/h12-15H,4-11H2,1-3H3
• InChIKey: CQCTXRNULXOYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.133004
• LogD (pH = 7.4): -0.79586095
• Log P: 1.2343968
• 摩尔折射率: 109.4806 cm^3
• 极化性: 36.285778 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.12
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7