5-methyl-3-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole

• ChemBase编号: 378027
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12C(N(C(=O)c3noc(c3)C)CCc1c1c([nH]2)cccc1)c1cn(nc1)C(C)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H23N5O2/c1-13(2)27-12-15(11-23-27)21-20-17(16-6-4-5-7-18(16)24-20)8-9-26(21)22(28)19-10-14(3)29-25-19/h4-7,10-13,21,24H,8-9H2,1-3H3
• InChIKey: ZQSFXUZJNXLHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 3-[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methyl-1,2-oxazole
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-2-[(5-methylisoxazol-3-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9897428
• LogD (pH = 7.4): 2.9898026
• Log P: 2.9898033
• 摩尔折射率: 122.3893 cm^3
• 极化性: 42.3425 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.75
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3