N-cyclooctyl-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 820912
• 分子式: C22H36N4OS
• 平均质量: 404.61244
• 单一同位素质量: 404.26098279
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H36N4OS/c1-2-26-20-11-10-18(23-17-8-6-4-3-5-7-9-17)16-19(20)21(24-26)22(27)25-12-14-28-15-13-25/h17-18,23H,2-16H2,1H3
• InChIKey: OJRBNWDORJBTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclooctyl-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclooctyl-1-ethyl-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): 0.4202369
• LogD (pH = 7.4): 0.99590945
• Log P: 3.646651
• 摩尔折射率: 129.4014 cm^3
• 极化性: 45.290287 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3