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

• ChemBase编号: 468260
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCCC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCCCC1)Cn1cccn1
• InChI: InChI=1S/C19H30N6/c1-2-25-18(15-24-12-6-11-20-24)21-22-19(25)16-9-13-23(14-10-16)17-7-4-3-5-8-17/h6,11-12,16-17H,2-5,7-10,13-15H2,1H3
• InChIKey: SRSGXXQEJVHEFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.17748795
• Log P: 2.109269
• 摩尔折射率: 112.8985 cm^3
• 极化性: 38.275593 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3153304

Provided by Chembridge

• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0