N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 515242
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29N3OS/c1-21(2,3)15-8-10-16(11-9-15)24-19-7-5-6-18(17(19)14-22-24)23-20(25)12-13-26-4/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,23,25)
• InChIKey: LSJGAJQDCPSHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.224377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3596845
• LogD (pH = 7.4): 4.3597646
• Log P: 4.3597655
• 摩尔折射率: 110.2973 cm^3
• 极化性: 42.892094 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -6.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5