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

• ChemBase编号: 754536
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O3/c1-24-14(23)19-13-12-10(21-5-7-25-8-6-21)3-2-4-11(12)22(20-13)9-15(16,17)18/h2-4H,5-9H2,1H3,(H,19,20,23)
• InChIKey: OSRUWIJIGRABDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4789505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7160764
• LogD (pH = 7.4): 2.716079
• Log P: 2.7160823
• 摩尔折射率: 97.0424 cm^3
• 极化性: 31.664509 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.76
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5