2-methoxy-1-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one

• ChemBase编号: 506759
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12C(c3cn(nc3)C(C)C)N(C(=O)COC)CCc1c1c([nH]2)cccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H24N4O2/c1-13(2)24-11-14(10-21-24)20-19-16(8-9-23(20)18(25)12-26-3)15-6-4-5-7-17(15)22-19/h4-7,10-11,13,20,22H,8-9,12H2,1-3H3
• InChIKey: WYALPDVJYMSUJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 1-[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methoxyethanone
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-2-(methoxyacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0114899
• LogD (pH = 7.4): 2.0115495
• Log P: 2.0115502
• 摩尔折射率: 111.9525 cm^3
• 极化性: 39.58761 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4