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

• ChemBase编号: 465464
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c(F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1ccccc1F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33FN4O/c1-2-29-22-12-11-19(26-14-13-18-9-5-6-10-21(18)25)17-20(22)23(27-29)24(30)28-15-7-3-4-8-16-28/h5-6,9-10,19,26H,2-4,7-8,11-17H2,1H3
• InChIKey: QOZIIAMJDGWBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[2-(2-fluorophenyl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-[2-(2-fluorophenyl)ethyl]-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): 0.8578424
• LogD (pH = 7.4): 1.8491237
• Log P: 4.0478554
• 摩尔折射率: 130.1521 cm^3
• 极化性: 44.765335 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: 3.02
• LOG S: -5.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5