N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 618494
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(NC(=O)N2Cc3c(cc(SC)cc3)CC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCc2c(C1)ccc(c2)SC)C
• InChI: InChI=1S/C18H24N4OS/c1-4-8-22-17(10-13(2)20-22)19-18(23)21-9-7-14-11-16(24-3)6-5-15(14)12-21/h5-6,10-11H,4,7-9,12H2,1-3H3,(H,19,23)
• InChIKey: QRQRKCMBSITAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-(5-methyl-2-propylpyrazol-3-yl)-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-6-(methylthio)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2099905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2446542
• LogD (pH = 7.4): 3.2451856
• Log P: 3.2451932
• 摩尔折射率: 112.093 cm^3
• 极化性: 37.784485 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4