N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 684719
• 分子式: C24H32F2N4O2
• 平均质量: 446.5332864
• 单一同位素质量: 446.24933272
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H32F2N4O2/c1-15(2)14-30-21-7-5-17(27-13-19-20(25)6-4-16(3)22(19)26)12-18(21)23(28-30)24(31)29-8-10-32-11-9-29/h4,6,15,17,27H,5,7-14H2,1-3H3
• InChIKey: OPTYKLCKFGBFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,6-difluoro-3-methylbenzyl)-1-isobutyl-3-(4-morpholinylcarbonyl)-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): 1.2369099
• LogD (pH = 7.4): 2.9692326
• Log P: 3.7893777
• 摩尔折射率: 131.9818 cm^3
• 极化性: 45.181293 Å^3
• 极化表面积: 59.39 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: 3.08
• LOG S: -5.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5