2-[3-(cyclopropylmethyl)-5-[2-(pyridin-4-yl)quinolin-4-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 440057
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc(nn1CCO)CC1CC1)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1c1cc(nc2c1cccc2)c1ccncc1)CC1CC1
• InChI: InChI=1S/C22H21N5O/c28-12-11-27-22(25-21(26-27)13-15-5-6-15)18-14-20(16-7-9-23-10-8-16)24-19-4-2-1-3-17(18)19/h1-4,7-10,14-15,28H,5-6,11-13H2
• InChIKey: LSCWNMBZRHSCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-[2-(pyridin-4-yl)quinolin-4-yl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-[2-(pyridin-4-yl)quinolin-4-yl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-(cyclopropylmethyl)-5-(2-pyridin-4-ylquinolin-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3961987
• LogD (pH = 7.4): 3.4155226
• Log P: 3.4157758
• 摩尔折射率: 128.6567 cm^3
• 极化性: 44.042995 Å^3
• 极化表面积: 76.72 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: 2.63
• LOG S: -4.15
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6