3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 401609
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C1CC(c2c1cccc2)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C20H17N3O/c24-18-12-17(15-8-4-5-9-16(15)18)20-21-19(13-10-11-13)22-23(20)14-6-2-1-3-7-14/h1-9,13,17H,10-12H2
• InChIKey: WKZJNELQCARSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-2,3-dihydroinden-1-one
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)indan-1-one

理论计算性质

JChem

• Acid pKa: 14.993238
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.912165
• LogD (pH = 7.4): 3.9121802
• Log P: 3.9121802
• 摩尔折射率: 93.38 cm^3
• 极化性: 35.68669 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.53
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3