1-ethyl-3-(morpholine-4-carbonyl)-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 830569
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CC=C(CC1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(=CC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H32N4O2/c1-2-29-23-9-8-21(27-12-10-20(11-13-27)19-6-4-3-5-7-19)18-22(23)24(26-29)25(30)28-14-16-31-17-15-28/h3-7,10,21H,2,8-9,11-18H2,1H3
• InChIKey: IWFRDAWXWLNPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(morpholine-4-carbonyl)-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-ethyl-3-(morpholine-4-carbonyl)-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-ethyl-3-(4-morpholinylcarbonyl)-5-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-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): 0.20278664
• LogD (pH = 7.4): 1.9744627
• Log P: 2.9218826
• 摩尔折射率: 135.6759 cm^3
• 极化性: 46.82119 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: 2.47
• LOG S: -4.67
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3