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

• ChemBase编号: 314220
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)15-25-19-7-6-17(23-8-4-3-5-9-23)14-18(19)20(22-25)21(26)24-10-12-27-13-11-24/h16-17H,3-15H2,1-2H3
• InChIKey: YETZQFFVEPVMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-isobutyl-3-(4-morpholinylcarbonyl)-5-(1-piperidinyl)-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): -0.50117296
• LogD (pH = 7.4): 1.2140466
• Log P: 2.4994934
• 摩尔折射率: 119.3319 cm^3
• 极化性: 41.085274 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: 2.1
• LOG S: -2.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3