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

• ChemBase编号: 516916
• 分子式: C23H29F3N4O
• 平均质量: 434.4977696
• 单一同位素质量: 434.22934623
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cc(F)c(c(c1)F)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H29F3N4O/c1-2-30-20-8-7-16(27-14-15-11-18(24)21(26)19(25)12-15)13-17(20)22(28-30)23(31)29-9-5-3-4-6-10-29/h11-12,16,27H,2-10,13-14H2,1H3
• InChIKey: JQBCLMBEBJHSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-(3,4,5-trifluorobenzyl)-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): 1.076477
• LogD (pH = 7.4): 2.6361036
• Log P: 4.044598
• 摩尔折射率: 125.8299 cm^3
• 极化性: 42.427197 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: 3.24
• LOG S: -6.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4