1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 521950
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCSCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCSCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O2S/c1-15(2)14-24-18-4-3-16(22-7-11-27-12-8-22)13-17(18)19(21-24)20(25)23-5-9-26-10-6-23/h15-16H,3-14H2,1-2H3
• InChIKey: MPSRDBFSOKDNCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-isobutyl-3-(4-morpholinylcarbonyl)-5-(4-thiomorpholinyl)-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): -0.20314227
• LogD (pH = 7.4): 1.5113835
• Log P: 2.010286
• 摩尔折射率: 122.55 cm^3
• 极化性: 42.312233 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3