7-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 752661
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: n1c(n(nc1C1CCCC1)CC(F)(F)F)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: Cn1cnc2c(c1=O)ccc(c2)c1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C18H18F3N5O/c1-25-10-22-14-8-12(6-7-13(14)17(25)27)16-23-15(11-4-2-3-5-11)24-26(16)9-18(19,20)21/h6-8,10-11H,2-5,9H2,1H3
• InChIKey: KSXVRJZDCVSNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-methylquinazolin-4-one
• 别名: 7-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.566432
• LogD (pH = 7.4): 3.5683372
• Log P: 3.5683615
• 摩尔折射率: 117.6509 cm^3
• 极化性: 34.329155 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4