N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 468998
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCC1=CCCCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H38N4O2/c1-18(2)17-28-22-9-8-20(25-11-10-19-6-4-3-5-7-19)16-21(22)23(26-28)24(29)27-12-14-30-15-13-27/h6,18,20,25H,3-5,7-17H2,1-2H3
• InChIKey: UKTPBYIQXSLOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13317694
• LogD (pH = 7.4): 0.968959
• Log P: 3.341398
• 摩尔折射率: 133.1682 cm^3
• 极化性: 46.362713 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6