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

• ChemBase编号: 674660
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCOCC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-2-8-24-18-7-6-16(22-11-13-26-14-12-22)15-17(18)19(21-24)20(25)23-9-4-3-5-10-23/h16H,2-15H2,1H3
• InChIKey: BUKONQATJHQMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(morpholin-4-yl)-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-morpholinyl)-3-(1-piperidinylcarbonyl)-1-propyl-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): 1.0972983
• LogD (pH = 7.4): 2.083386
• Log P: 2.1345205
• 摩尔折射率: 114.8603 cm^3
• 极化性: 39.246628 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: 1.51
• LOG S: -3.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2