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

• ChemBase编号: 655720
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N1CCSCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C21H27FN4OS/c1-14-3-4-16(22)11-15(14)13-23-17-5-6-19-18(12-17)20(24-25(19)2)21(27)26-7-9-28-10-8-26/h3-4,11,17,23H,5-10,12-13H2,1-2H3
• InChIKey: PAXOMUYZCPYNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(5-fluoro-2-methylbenzyl)-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): -0.14349204
• LogD (pH = 7.4): 1.1397862
• Log P: 2.9820318
• 摩尔折射率: 124.3068 cm^3
• 极化性: 42.312717 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: 2.17
• LOG S: -5.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4