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

• ChemBase编号: 709877
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCC(CC1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H36N4O2/c1-16(2)15-26-20-5-4-18(24-8-6-17(3)7-9-24)14-19(20)21(23-26)22(27)25-10-12-28-13-11-25/h16-18H,4-15H2,1-3H3
• InChIKey: VLKBXGDHJKYMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidin-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-methylpiperidin-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-isobutyl-5-(4-methyl-1-piperidinyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

Provided by Chembridge

• LOG S: -3.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.62

JChem

• 摩尔折射率: 123.8805 cm^3
• 极化性: 42.92457 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33240372
• LogD (pH = 7.4): 1.3242007
• Log P: 2.7865124