1-propyl-3-(thiomorpholine-4-carbonyl)-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 325615
• 分子式: C24H33N5O2S2
• 平均质量: 487.68112
• 单一同位素质量: 487.20756732
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C(=O)c2sccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)c1cccs1)C(=O)N1CCSCC1
• InChI: InChI=1S/C24H33N5O2S2/c1-2-7-29-20-6-5-18(17-19(20)22(25-29)24(31)28-12-15-32-16-13-28)26-8-10-27(11-9-26)23(30)21-4-3-14-33-21/h3-4,14,18H,2,5-13,15-17H2,1H3
• InChIKey: FVJVPHAQMSCYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-3-(thiomorpholine-4-carbonyl)-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-propyl-3-(thiomorpholine-4-carbonyl)-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole
• 别名: 1-propyl-5-[4-(2-thienylcarbonyl)-1-piperazinyl]-3-(4-thiomorpholinylcarbonyl)-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): 1.9278266
• LogD (pH = 7.4): 2.6784098
• Log P: 2.7048833
• 摩尔折射率: 146.8856 cm^3
• 极化性: 50.89844 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3