5-({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 314153
• 分子式: C23H29F4N5O2
• 平均质量: 483.5022728
• 单一同位素质量: 483.22573807
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)cc(c1)F)C(=O)NCCN1CCOCC1
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)NCCN2CCOCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F4N5O2/c1-31-20-3-2-18(29-14-15-10-16(23(25,26)27)12-17(24)11-15)13-19(20)21(30-31)22(33)28-4-5-32-6-8-34-9-7-32/h10-12,18,29H,2-9,13-14H2,1H3,(H,28,33)
• InChIKey: PTMIGCACNZGUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}amino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[3-fluoro-5-(trifluoromethyl)benzyl]amino}-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0012767
• LogD (pH = 7.4): 0.9246663
• Log P: 2.561768
• 摩尔折射率: 132.0761 cm^3
• 极化性: 44.572735 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.01
• LOG S: -5.02
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7