2-(3-cyclopentyl-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 510401
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)CN1CCN(CC1)C)C1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-24-10-12-25(13-11-24)16-17-6-8-19(9-7-17)21-22-20(18-4-2-3-5-18)23-26(21)14-15-27/h6-9,18,27H,2-5,10-16H2,1H3
• InChIKey: LEMDAUGLALSBRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.043033622
• LogD (pH = 7.4): 1.7384008
• Log P: 2.8595521
• 摩尔折射率: 131.3478 cm^3
• 极化性: 42.518513 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.08
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6