1-ethyl-N-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 458809
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31FN4O/c1-3-28-21-10-9-19(25-15-17-13-18(24)8-7-16(17)2)14-20(21)22(26-28)23(29)27-11-5-4-6-12-27/h7-8,13,19,25H,3-6,9-12,14-15H2,1-2H3
• InChIKey: LTJBMKGCKOXPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(5-fluoro-2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(5-fluoro-2-methylbenzyl)-3-(1-piperidinylcarbonyl)-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): 0.70289767
• LogD (pH = 7.4): 1.9873062
• Log P: 3.828047
• 摩尔折射率: 125.8373 cm^3
• 极化性: 42.922016 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: 2.99
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4