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

• ChemBase编号: 676690
• 分子式: C21H26F2N4OS
• 平均质量: 420.5191464
• 单一同位素质量: 420.17953891
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1c(F)ccc(c1F)C)CC2)C)N1CCSCC1
• InChI: InChI=1S/C21H26F2N4OS/c1-13-3-5-17(22)16(19(13)23)12-24-14-4-6-18-15(11-14)20(25-26(18)2)21(28)27-7-9-29-10-8-27/h3,5,14,24H,4,6-12H2,1-2H3
• InChIKey: CONKUVSYCBNKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(2,6-difluoro-3-methylbenzyl)-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.570994
• LogD (pH = 7.4): 2.3032324
• Log P: 3.1247337
• 摩尔折射率: 124.5232 cm^3
• 极化性: 42.025993 Å^3
• 极化表面积: 50.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.87
• 极化表面积: 50.16 Å^2