N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]butanamide

• ChemBase编号: 579086
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c1-2-4-14(25)21-16-15-12(23-7-9-26-10-8-23)5-3-6-13(15)24(22-16)11-17(18,19)20/h3,5-6H,2,4,7-11H2,1H3,(H,21,22,25)
• InChIKey: QDYVCBXSCKAIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]butanamide
• IUPAC传统名: N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]butanamide
• 别名: N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 11.366978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2418854
• LogD (pH = 7.4): 3.241851
• Log P: 3.241896
• 摩尔折射率: 104.6467 cm^3
• 极化性: 34.53476 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6