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

• ChemBase编号: 587540
• 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)NCCc1c(F)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1ccccc1F)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H31FN4O/c1-2-28-21-11-10-18(25-13-12-17-8-4-5-9-20(17)24)16-19(21)22(26-28)23(29)27-14-6-3-7-15-27/h4-5,8-9,18,25H,2-3,6-7,10-16H2,1H3
• InChIKey: XLXODMNVXLHDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(2-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(2-fluorophenyl)ethyl]-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): 0.41327375
• LogD (pH = 7.4): 1.4045551
• Log P: 3.603287
• 摩尔折射率: 125.5511 cm^3
• 极化性: 42.926502 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: 2.46
• LOG S: -5.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5