1-methyl-N-(pyridin-4-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 834805
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(F)(F)F)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(F)(F)F)CC2)C)NCc1ccncc1
• InChI: InChI=1S/C17H20F3N5O/c1-25-14-3-2-12(23-10-17(18,19)20)8-13(14)15(24-25)16(26)22-9-11-4-6-21-7-5-11/h4-7,12,23H,2-3,8-10H2,1H3,(H,22,26)
• InChIKey: IFMDWKCMAYGWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-4-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(pyridin-4-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(4-pyridinylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2889602
• LogD (pH = 7.4): 1.475774
• Log P: 1.4784974
• 摩尔折射率: 102.0856 cm^3
• 极化性: 33.298203 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.46
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5