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

• ChemBase编号: 707923
• 分子式: C22H37N5OS
• 平均质量: 419.62708
• 单一同位素质量: 419.27188183
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H37N5OS/c1-4-7-27-20-6-5-18(25-10-8-24(9-11-25)17(2)3)16-19(20)21(23-27)22(28)26-12-14-29-15-13-26/h17-18H,4-16H2,1-3H3
• InChIKey: BFFHZAOFCZAZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(propan-2-yl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-isopropylpiperazin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-isopropyl-1-piperazinyl)-1-propyl-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): -0.46582252
• LogD (pH = 7.4): 1.267692
• Log P: 2.484316
• 摩尔折射率: 134.2214 cm^3
• 极化性: 46.817673 Å^3
• 极化表面积: 44.61 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: 1.13
• LOG S: -3.33
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2