5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 475147
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C2(CC2)Cn2cncc2)nc(nn1c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)C1(CC1)Cn1cncc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-16(5-3-1)24-18(21-17(22-24)15-6-11-25-12-15)19(7-8-19)13-23-10-9-20-14-23/h1-5,9-10,14-15H,6-8,11-13H2
• InChIKey: XLNCZMKVQIKMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-(oxolan-3-yl)-1-phenyl-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-phenyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0062017
• LogD (pH = 7.4): 2.5806623
• Log P: 2.6556306
• 摩尔折射率: 95.9777 cm^3
• 极化性: 36.655552 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 1.49
• LOG S: -2.92
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5