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

• ChemBase编号: 695792
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(n(nc1C1COCC1)CCO)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)Cn1nc(cc1C)C)C1COCC1
• InChI: InChI=1S/C20H25N5O2/c1-14-10-15(2)25(22-14)12-16-4-3-5-17(11-16)20-21-19(18-6-9-27-13-18)23-24(20)7-8-26/h3-5,10-11,18,26H,6-9,12-13H2,1-2H3
• InChIKey: UDRCUOSQMHRFBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9975178
• LogD (pH = 7.4): 2.0002916
• Log P: 2.0003269
• 摩尔折射率: 137.4067 cm^3
• 极化性: 39.679707 Å^3
• 极化表面积: 77.99 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: 1.46
• LOG S: -3.13
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 6