1-methyl-N-(pyridin-4-ylmethyl)-5-({[4-(trifluoromethoxy)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 490830
• 分子式: C23H24F3N5O2
• 平均质量: 459.4641696
• 单一同位素质量: 459.18820969
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(OC(F)(F)F)cc1)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(cc1)OC(F)(F)F)C)NCc1ccncc1
• InChI: InChI=1S/C23H24F3N5O2/c1-31-20-7-4-17(28-13-15-2-5-18(6-3-15)33-23(24,25)26)12-19(20)21(30-31)22(32)29-14-16-8-10-27-11-9-16/h2-3,5-6,8-11,17,28H,4,7,12-14H2,1H3,(H,29,32)
• InChIKey: RAIBWNSSSCAHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-4-ylmethyl)-5-({[4-(trifluoromethoxy)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(pyridin-4-ylmethyl)-5-({[4-(trifluoromethoxy)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(4-pyridinylmethyl)-5-{[4-(trifluoromethoxy)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43116242
• LogD (pH = 7.4): 1.7818472
• Log P: 3.6789858
• 摩尔折射率: 124.3184 cm^3
• 极化性: 43.489704 Å^3
• 极化表面积: 81.07 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: 3.08
• LOG S: -6.06
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7