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

• ChemBase编号: 473838
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(F)(F)F)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC(F)(F)F)CC2)C)N1CCCCC1
• InChI: InChI=1S/C16H23F3N4O/c1-22-13-6-5-11(20-10-16(17,18)19)9-12(13)14(21-22)15(24)23-7-3-2-4-8-23/h11,20H,2-10H2,1H3
• InChIKey: SWYVLRGOZKNDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(piperidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(piperidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-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): 1.9659536
• LogD (pH = 7.4): 2.0446377
• Log P: 2.045739
• 摩尔折射率: 96.6686 cm^3
• 极化性: 31.257708 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3