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

• ChemBase编号: 624901
• 分子式: C23H30F3N5O2
• 平均质量: 465.5118096
• 单一同位素质量: 465.23515989
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccc(c1)C(F)(F)F)C)NCCN1CCOCC1
• InChI: InChI=1S/C23H30F3N5O2/c1-30-20-6-5-18(28-15-16-3-2-4-17(13-16)23(24,25)26)14-19(20)21(29-30)22(32)27-7-8-31-9-11-33-12-10-31/h2-4,13,18,28H,5-12,14-15H2,1H3,(H,27,32)
• InChIKey: NHWMLUKJIKGUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2162178
• LogD (pH = 7.4): 0.5367227
• Log P: 2.4190662
• 摩尔折射率: 131.8597 cm^3
• 极化性: 44.791576 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: 2.87
• LOG S: -4.68
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7