3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 505300
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H27N5O3/c1-23-15-8-4-3-7-14(15)17(21-23)19(25)24-10-5-6-13(12-24)18-20-16(22-27-18)9-11-26-2/h13H,3-12H2,1-2H3
• InChIKey: HISYSYCGAZKPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9168644
• LogD (pH = 7.4): 1.9168673
• Log P: 1.9168674
• 摩尔折射率: 113.4511 cm^3
• 极化性: 37.623356 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5