N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamide

• ChemBase编号: 634274
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)CC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H27N5O2/c1-5-26-14(3)21(13(2)24-26)23-20(27)12-25-9-8-19-17(11-25)16-10-15(28-4)6-7-18(16)22-19/h6-7,10,22H,5,8-9,11-12H2,1-4H3,(H,23,27)
• InChIKey: SVTUUZKIWSBNGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8360845
• LogD (pH = 7.4): 1.5881927
• Log P: 1.6148062
• 摩尔折射率: 123.203 cm^3
• 极化性: 42.695763 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 1.47
• LOG S: -3.23
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5