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

• ChemBase编号: 793606
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H32N4OS/c1-2-24-18-8-7-16(22-9-5-3-4-6-10-22)15-17(18)19(21-24)20(25)23-11-13-26-14-12-23/h16H,2-15H2,1H3
• InChIKey: HICJINXLRBHFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(azepan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(1-azepanyl)-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): -0.6274258
• LogD (pH = 7.4): 0.89724857
• Log P: 2.636226
• 摩尔折射率: 121.2229 cm^3
• 极化性: 41.608566 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: 2.46
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2