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

• ChemBase编号: 731517
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nn(c2c1CCCC2)C)c1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H25N5O/c1-21-9-7-12(8-10-21)11-15-18-17(23-20-15)16-13-5-3-4-6-14(13)22(2)19-16/h12H,3-11H2,1-2H3
• InChIKey: ZKBJZMZIEQCYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-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): -0.36678705
• LogD (pH = 7.4): 1.3427583
• Log P: 2.8018587
• 摩尔折射率: 112.7466 cm^3
• 极化性: 34.399525 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.42
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3