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

• ChemBase编号: 494534
• 分子式: C20H24F2N4OS
• 平均质量: 406.4925664
• 单一同位素质量: 406.16388885
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)F)C)N1CCSCC1
• InChI: InChI=1S/C20H24F2N4OS/c1-25-18-5-3-14(23-12-13-2-4-16(21)17(22)10-13)11-15(18)19(24-25)20(27)26-6-8-28-9-7-26/h2,4,10,14,23H,3,5-9,11-12H2,1H3
• InChIKey: XXGXTPKNBNTJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(3,4-difluorobenzyl)-1-methyl-3-(4-thiomorpholinylcarbonyl)-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): -0.4487645
• LogD (pH = 7.4): 0.98617405
• Log P: 2.6113124
• 摩尔折射率: 119.482 cm^3
• 极化性: 40.26646 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4