N-[4-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)phenyl]acetamide

• ChemBase编号: 561847
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H29N5O/c1-17(2)31-16-20(14-27-31)26-25-23(22-6-4-5-7-24(22)29-25)12-13-30(26)15-19-8-10-21(11-9-19)28-18(3)32/h4-11,14,16-17,26,29H,12-13,15H2,1-3H3,(H,28,32)
• InChIKey: HNAUWUYJHCNGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-(4-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[1-(1-isopropyl-1H-pyrazol-4-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.349813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.377213
• LogD (pH = 7.4): 3.9075067
• Log P: 3.920961
• 摩尔折射率: 140.7035 cm^3
• 极化性: 49.962776 Å^3
• 极化表面积: 65.95 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: 3.55
• LOG S: -6.13
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4