3-(4-methylpiperazine-1-carbonyl)-1-propyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 729335
• 分子式: C20H33N5OS
• 平均质量: 391.57392
• 单一同位素质量: 391.2405817
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCSCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCSCC1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N5OS/c1-3-6-25-18-5-4-16(23-11-13-27-14-12-23)15-17(18)19(21-25)20(26)24-9-7-22(2)8-10-24/h16H,3-15H2,1-2H3
• InChIKey: HQMWZSKQVIMREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(4-methylpiperazine-1-carbonyl)-1-propyl-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• 别名: 3-[(4-methyl-1-piperazinyl)carbonyl]-1-propyl-5-(4-thiomorpholinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6906985
• LogD (pH = 7.4): 1.1391574
• Log P: 1.7109332
• 摩尔折射率: 125.054 cm^3
• 极化性: 43.136456 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.47
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2