3-(azepane-1-carbonyl)-1-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 332314
• 分子式: C23H29F3N4O
• 平均质量: 434.4977696
• 单一同位素质量: 434.22934623
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccc(C(F)(F)F)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(cc1)C(F)(F)F)C)N1CCCCCC1
• InChI: InChI=1S/C23H29F3N4O/c1-29-20-11-10-18(27-15-16-6-8-17(9-7-16)23(24,25)26)14-19(20)21(28-29)22(31)30-12-4-2-3-5-13-30/h6-9,18,27H,2-5,10-15H2,1H3
• InChIKey: HWMIJZMPFMQOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-N-{[4-(trifluoromethyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-N-[4-(trifluoromethyl)benzyl]-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): 0.99709773
• LogD (pH = 7.4): 2.2317374
• Log P: 4.137533
• 摩尔折射率: 126.4058 cm^3
• 极化性: 42.520184 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: 3.31
• LOG S: -6.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4