2-{3-cyclopentyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 471119
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(nn(c1CCc1c([nH]nc1C)C)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1CCc1c(C)n[nH]c1C)C1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-11-14(12(2)19-18-11)7-8-15-17-16(13-5-3-4-6-13)20-21(15)9-10-22/h13,22H,3-10H2,1-2H3,(H,18,19)
• InChIKey: HLWVSQUJWIUSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.33628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.143482
• LogD (pH = 7.4): 2.1475866
• Log P: 2.1476393
• 摩尔折射率: 98.8456 cm^3
• 极化性: 32.343304 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.88
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6