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

• ChemBase编号: 356107
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(nn1CCO)C1CCCC1)c1c(nccc1)N(C)C
• Canonical SMILES: OCCn1nc(nc1c1cccnc1N(C)C)C1CCCC1
• InChI: InChI=1S/C16H23N5O/c1-20(2)15-13(8-5-9-17-15)16-18-14(12-6-3-4-7-12)19-21(16)10-11-22/h5,8-9,12,22H,3-4,6-7,10-11H2,1-2H3
• InChIKey: JTZHKHPRPVERAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.394804
• LogD (pH = 7.4): 2.6897032
• Log P: 2.6952417
• 摩尔折射率: 109.3402 cm^3
• 极化性: 33.070034 Å^3
• 极化表面积: 67.07 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: 2.12
• LOG S: -3.21
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5