1-(4-tert-butylphenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 865754
• 分子式: C23H29N5S
• 平均质量: 407.57486
• 单一同位素质量: 407.21436695
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H29N5S/c1-23(2,3)17-8-10-18(11-9-17)28-21-7-5-6-20(19(21)15-27-28)24-12-16-13-25-22(29-4)26-14-16/h8-11,13-15,20,24H,5-7,12H2,1-4H3
• InChIKey: WQRSJTJXWRVMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5456445
• LogD (pH = 7.4): 4.2800055
• Log P: 5.023322
• 摩尔折射率: 122.5287 cm^3
• 极化性: 47.359413 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.28
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5