5-(azocan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 582254
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H34N4OS/c1-2-25-19-9-8-17(23-10-6-4-3-5-7-11-23)16-18(19)20(22-25)21(26)24-12-14-27-15-13-24/h17H,2-16H2,1H3
• InChIKey: CKBZJERYFDJBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azocan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(1-azocanyl)-1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26801875
• LogD (pH = 7.4): 1.1120698
• Log P: 3.0807946
• 摩尔折射率: 125.8239 cm^3
• 极化性: 43.449192 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2