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

• ChemBase编号: 545999
• 分子式: C20H23F3N4OS
• 平均质量: 424.4830296
• 单一同位素质量: 424.15446704
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cc(F)c(c(c1)F)F)C)N1CCSCC1
• InChI: InChI=1S/C20H23F3N4OS/c1-26-17-3-2-13(24-11-12-8-15(21)18(23)16(22)9-12)10-14(17)19(25-26)20(28)27-4-6-29-7-5-27/h8-9,13,24H,2-7,10-11H2,1H3
• InChIKey: FNHBLIDBTBNOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(thiomorpholine-4-carbonyl)-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(thiomorpholine-4-carbonyl)-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-3-(4-thiomorpholinylcarbonyl)-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): -0.21482992
• LogD (pH = 7.4): 1.3440534
• Log P: 2.7540143
• 摩尔折射率: 119.6984 cm^3
• 极化性: 40.019913 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: 1.86
• LOG S: -5.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4