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

• ChemBase编号: 780040
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCOCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H30N4O2S/c1-2-5-23-17-4-3-15(21-6-10-25-11-7-21)14-16(17)18(20-23)19(24)22-8-12-26-13-9-22/h15H,2-14H2,1H3
• InChIKey: LRRMDGXOVGBGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(morpholin-4-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-morpholinyl)-1-propyl-3-(4-thiomorpholinylcarbonyl)-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): 0.60810626
• LogD (pH = 7.4): 1.5941803
• Log P: 1.6453131
• 摩尔折射率: 118.0784 cm^3
• 极化性: 40.47468 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: 1.21
• LOG S: -2.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2