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

• ChemBase编号: 567042
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCCC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCCC1)Cn1cccn1
• InChI: InChI=1S/C18H28N6/c1-2-24-17(14-23-11-5-10-19-23)20-21-18(24)15-8-12-22(13-9-15)16-6-3-4-7-16/h5,10-11,15-16H,2-4,6-9,12-14H2,1H3
• InChIKey: LKAQYZQEARETCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7145779
• LogD (pH = 7.4): -0.4102448
• Log P: 1.6647002
• 摩尔折射率: 108.2975 cm^3
• 极化性: 36.434586 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.59
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5