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

• ChemBase编号: 596990
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-13-9-10-16-15(12-13)18(24-23-16)21(27)26-11-5-8-17(26)20-22-19(25-28-20)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,23,24)
• InChIKey: RTOLGRSCOBJWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 5-methyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-indazole
• 别名: 5-methyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.375407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1291857
• LogD (pH = 7.4): 4.1287456
• Log P: 4.129192
• 摩尔折射率: 116.8672 cm^3
• 极化性: 40.863144 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 2.37
• LOG S: -3.95
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3