N-[5-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 445831
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H27N5OS/c1-15(2)29-13-17(12-25-29)24-23-20(19-6-4-5-7-21(19)27-23)10-11-28(24)14-18-8-9-22(31-18)26-16(3)30/h4-9,12-13,15,24,27H,10-11,14H2,1-3H3,(H,26,30)
• InChIKey: RZJKVFPPXHOHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-(5-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[1-(1-isopropyl-1H-pyrazol-4-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6968195
• LogD (pH = 7.4): 3.9942846
• Log P: 3.9998384
• 摩尔折射率: 136.7533 cm^3
• 极化性: 48.588726 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: 3.38
• LOG S: -6.0
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4