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

• ChemBase编号: 824167
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)14-24-18-6-5-16(22-9-11-26-12-10-22)13-17(18)19(21-24)20(25)23-7-3-4-8-23/h15-16H,3-14H2,1-2H3
• InChIKey: KLKMBMWIMRXNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(morpholin-4-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-(2-methylpropyl)-5-(morpholin-4-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-isobutyl-5-(4-morpholinyl)-3-(1-pyrrolidinylcarbonyl)-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): 1.0178586
• LogD (pH = 7.4): 2.0038092
• Log P: 2.0549247
• 摩尔折射率: 114.7309 cm^3
• 极化性: 39.246616 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: 1.35
• LOG S: -2.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3