1-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 738480
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25-16-11-6-5-10-15(16)18(23-25)21(27)26-13-7-12-17(26)20-22-19(24-28-20)14-8-3-2-4-9-14/h2-4,8-9,17H,5-7,10-13H2,1H3
• InChIKey: UTNDDBJNJINJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-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): 3.6690173
• LogD (pH = 7.4): 3.6690202
• Log P: 3.6690202
• 摩尔折射率: 128.228 cm^3
• 极化性: 39.848766 Å^3
• 极化表面积: 77.05 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: 1.94
• LOG S: -3.61
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3