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

• ChemBase编号: 583790
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H27FN4OS/c1-2-26-19-8-7-16(23-14-15-5-3-4-6-18(15)22)13-17(19)20(24-26)21(27)25-9-11-28-12-10-25/h3-6,16,23H,2,7-14H2,1H3
• InChIKey: PMMMGJSVRWFKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-fluorobenzyl)-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): -0.11200127
• LogD (pH = 7.4): 1.4766983
• Log P: 2.8254182
• 摩尔折射率: 124.0142 cm^3
• 极化性: 42.388004 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4