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

• ChemBase编号: 863096
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c(Cl)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1Cl)CC2)C)N1CCSCC1
• InChI: InChI=1S/C21H27ClN4OS/c1-25-19-7-6-16(23-9-8-15-4-2-3-5-18(15)22)14-17(19)20(24-25)21(27)26-10-12-28-13-11-26/h2-5,16,23H,6-14H2,1H3
• InChIKey: XRDCJEVDZPTXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(2-chlorophenyl)ethyl]-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): 0.019759793
• LogD (pH = 7.4): 0.9433171
• Log P: 3.2186143
• 摩尔折射率: 128.609 cm^3
• 极化性: 44.517036 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: 2.21
• LOG S: -5.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5