1-ethyl-3-(piperidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 470949
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(F)(F)F)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H25F3N4O/c1-2-24-14-7-6-12(21-11-17(18,19)20)10-13(14)15(22-24)16(25)23-8-4-3-5-9-23/h12,21H,2-11H2,1H3
• InChIKey: JEHKLAYQOMGNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-piperidinylcarbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3230019
• LogD (pH = 7.4): 2.4014492
• Log P: 2.402547
• 摩尔折射率: 101.4172 cm^3
• 极化性: 33.071148 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.62
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3