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

• ChemBase编号: 439185
• 分子式: C23H30F2N4O2
• 平均质量: 432.5067064
• 单一同位素质量: 432.23368266
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(c(F)ccc1)F)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccc(c1F)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H30F2N4O2/c1-15(2)14-29-20-7-6-17(26-13-16-4-3-5-19(24)21(16)25)12-18(20)22(27-29)23(30)28-8-10-31-11-9-28/h3-5,15,17,26H,6-14H2,1-2H3
• InChIKey: MSGAGFZVUVTAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,3-difluorobenzyl)-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): 0.46319622
• LogD (pH = 7.4): 2.1327717
• Log P: 3.2759564
• 摩尔折射率: 126.9406 cm^3
• 极化性: 43.421238 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: 2.51
• LOG S: -5.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5