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

• ChemBase编号: 597294
• 分子式: C18H20F3N5O3
• 平均质量: 411.3783096
• 单一同位素质量: 411.15182419
• SMILES: C1(C(=O)Nc2c3c(n(n2)CC(F)(F)F)cccc3N2CCOCC2)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O3/c19-18(20,21)10-26-12-3-1-2-11(25-6-8-29-9-7-25)13(12)14(24-26)23-16(28)17(4-5-17)15(22)27/h1-3H,4-10H2,(H2,22,27)(H,23,24,28)
• InChIKey: ZWSKXTGWQBKHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.153739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8173414
• LogD (pH = 7.4): 1.817279
• Log P: 1.8173518
• 摩尔折射率: 110.8584 cm^3
• 极化性: 36.974068 Å^3
• 极化表面积: 102.48 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.61
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6