1-methyl-5-{[3-(methylsulfanyl)propyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 613191
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCSC)C(=O)NCCc1ccccc1
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H30N4OS/c1-25-19-10-9-17(22-12-6-14-27-2)15-18(19)20(24-25)21(26)23-13-11-16-7-4-3-5-8-16/h3-5,7-8,17,22H,6,9-15H2,1-2H3,(H,23,26)
• InChIKey: CPGXTSMPEBMOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(methylsulfanyl)propyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-{[3-(methylsulfanyl)propyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-{[3-(methylthio)propyl]amino}-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1594565
• LogD (pH = 7.4): 0.7758815
• Log P: 3.0379713
• 摩尔折射率: 125.3847 cm^3
• 极化性: 43.449768 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8