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

• ChemBase编号: 659467
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H27N7/c1-2-24-16(11-23-13-18-12-19-23)20-21-17(24)14-7-9-22(10-8-14)15-5-3-4-6-15/h12-15H,2-11H2,1H3
• InChIKey: PMPKFPAQJRVUNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4008355
• LogD (pH = 7.4): -1.0954561
• Log P: 0.9781806
• 摩尔折射率: 107.4716 cm^3
• 极化性: 35.561825 Å^3
• 极化表面积: 64.66 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: 1.33
• LOG S: -1.73
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5