2-(3-cyclopentyl-5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 690915
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2nc(nn2CCO)C2CCCC2)nc2n(c1)c(ccc2)C
• Canonical SMILES: OCCn1nc(nc1c1cn2c(n1)cccc2C)C1CCCC1
• InChI: InChI=1S/C17H21N5O/c1-12-5-4-8-15-18-14(11-21(12)15)17-19-16(13-6-2-3-7-13)20-22(17)9-10-23/h4-5,8,11,13,23H,2-3,6-7,9-10H2,1H3
• InChIKey: NVYOOLVKESQYGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5333521
• LogD (pH = 7.4): 2.6110656
• Log P: 2.6121566
• 摩尔折射率: 111.4111 cm^3
• 极化性: 33.878742 Å^3
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 68.24 Å^2
• 可自由旋转的化学键: 4