3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 631331
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1n(c(nc1C1CC1)COCC1OCCC1)c1ccccc1
• Canonical SMILES: C1COC(C1)COCc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-2-5-14(6-3-1)20-16(18-17(19-20)13-8-9-13)12-21-11-15-7-4-10-22-15/h1-3,5-6,13,15H,4,7-12H2
• InChIKey: CKUYBTRWMJVQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1-phenyl-1,2,4-triazole
• 别名: 3-cyclopropyl-1-phenyl-5-[(tetrahydrofuran-2-ylmethoxy)methyl]-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): 2.8470747
• LogD (pH = 7.4): 2.8470807
• Log P: 2.8470807
• 摩尔折射率: 84.7662 cm^3
• 极化性: 32.938072 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.7
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6