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

• ChemBase编号: 559560
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCSCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCSCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4OS/c1-2-22-16-6-5-14(20-9-11-24-12-10-20)13-15(16)17(19-22)18(23)21-7-3-4-8-21/h14H,2-13H2,1H3
• InChIKey: WKIXSZFMMBYIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-3-(pyrrolidine-1-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-5-(4-thiomorpholinyl)-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): -0.46670207
• LogD (pH = 7.4): 1.2479239
• Log P: 1.7470887
• 摩尔折射率: 112.0209 cm^3
• 极化性: 37.92895 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: 1.15
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2