1-(pyridin-2-yl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 383933
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C17H22N4S/c1-2-9-18-17(6-1)21-16-5-3-4-15(14(16)12-19-21)20-13-7-10-22-11-8-13/h1-2,6,9,12-13,15,20H,3-5,7-8,10-11H2
• InChIKey: MXKZFVTVIJMWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(pyridin-2-yl)-N-(thian-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-pyridinyl)-N-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5761811
• LogD (pH = 7.4): 0.5031274
• Log P: 2.599745
• 摩尔折射率: 92.4907 cm^3
• 极化性: 35.462185 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3