N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[5-(dimethyl-1,2-oxazol-4-yl)-1H-indol-1-yl]acetamide

• ChemBase编号: 422951
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1c2c(cc1)cc(c1c(onc1C)C)cc2
• Canonical SMILES: O=C(Cn1ccc2c1ccc(c2)c1c(C)noc1C)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C22H23N5O2/c1-13-22(14(2)29-25-13)17-6-7-19-16(10-17)8-9-27(19)12-21(28)23-20-11-18(15-4-5-15)24-26(20)3/h6-11,15H,4-5,12H2,1-3H3,(H,23,28)
• InChIKey: IEUYBKACDNYPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[5-(dimethyl-1,2-oxazol-4-yl)-1H-indol-1-yl]acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[5-(dimethyl-1,2-oxazol-4-yl)indol-1-yl]acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[5-(3,5-dimethylisoxazol-4-yl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.092954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9785857
• LogD (pH = 7.4): 2.978983
• Log P: 2.978989
• 摩尔折射率: 122.8699 cm^3
• 极化性: 43.755257 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.1
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5