3-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 633430
• 分子式: C17H17F3N4
• 平均质量: 334.3388896
• 单一同位素质量: 334.14053122
• SMILES: n1c(nn(c1Cc1cn(c2c1cccc2)C)CC(F)(F)F)C1CC1
• Canonical SMILES: Cn1cc(c2c1cccc2)Cc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C17H17F3N4/c1-23-9-12(13-4-2-3-5-14(13)23)8-15-21-16(11-6-7-11)22-24(15)10-17(18,19)20/h2-5,9,11H,6-8,10H2,1H3
• InChIKey: XZMSKBXPTHHPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-1-methylindole
• 别名: 3-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2162867
• LogD (pH = 7.4): 4.2164674
• Log P: 4.21647
• 摩尔折射率: 96.755 cm^3
• 极化性: 32.055157 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5