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

• ChemBase编号: 320452
• 分子式: C23H32FN5O
• 平均质量: 413.5314832
• 单一同位素质量: 413.25908889
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccc(F)cc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)F)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H32FN5O/c1-3-29-21-9-8-19(25-11-10-17-4-6-18(24)7-5-17)16-20(21)22(26-29)23(30)28-14-12-27(2)13-15-28/h4-7,19,25H,3,8-16H2,1-2H3
• InChIKey: CIKZIJHOXSXGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7947716
• LogD (pH = 7.4): 0.17180248
• Log P: 2.6000404
• 摩尔折射率: 129.4592 cm^3
• 极化性: 44.4534 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5