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

• ChemBase编号: 346252
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCC(F)(F)F)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC(F)(F)F)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C19H23F3N4O/c1-25(2)18(27)17-15-10-14(23-12-19(20,21)22)8-9-16(15)26(24-17)11-13-6-4-3-5-7-13/h3-7,14,23H,8-12H2,1-2H3
• InChIKey: LDEBMCYBMUBDMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.840666
• LogD (pH = 7.4): 2.9187536
• Log P: 2.9198458
• 摩尔折射率: 109.1392 cm^3
• 极化性: 35.948742 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.5
• LOG S: -4.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5