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

• ChemBase编号: 546653
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC(F)(F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(F)(F)F)CC2)CC1CCCCC1
• InChI: InChI=1S/C18H27F3N4O/c1-22-17(26)16-14-9-13(23-11-18(19,20)21)7-8-15(14)25(24-16)10-12-5-3-2-4-6-12/h12-13,23H,2-11H2,1H3,(H,22,26)
• InChIKey: AETMUURYIUUMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.006392
• LogD (pH = 7.4): 3.0848815
• Log P: 3.08598
• 摩尔折射率: 105.3749 cm^3
• 极化性: 34.88746 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 3.49
• LOG S: -5.08
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5