2-[3-cyclopentyl-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 668896
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(nn(c1Cc1cnccc1)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1Cc1cccnc1)C1CCCC1
• InChI: InChI=1S/C15H20N4O/c20-9-8-19-14(10-12-4-3-7-16-11-12)17-15(18-19)13-5-1-2-6-13/h3-4,7,11,13,20H,1-2,5-6,8-10H2
• InChIKey: UGSPBGRBISWCMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6693845
• LogD (pH = 7.4): 1.8266953
• Log P: 1.8292401
• 摩尔折射率: 88.6591 cm^3
• 极化性: 29.334524 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 0.8
• LOG S: -0.57
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5