2,2-dimethyl-3-{[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}propan-1-ol

• ChemBase编号: 532550
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c2c(cn1)C(NCC(CO)(C)C)CCC2)c1ncccc1
• Canonical SMILES: OCC(CNC1CCCc2c1cnn2c1ccccn1)(C)C
• InChI: InChI=1S/C17H24N4O/c1-17(2,12-22)11-19-14-6-5-7-15-13(14)10-20-21(15)16-8-3-4-9-18-16/h3-4,8-10,14,19,22H,5-7,11-12H2,1-2H3
• InChIKey: RQEMJGLHOCLYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}propan-1-ol
• 别名: 2,2-dimethyl-3-{[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-1-propanol

理论计算性质

JChem

• 摩尔折射率: 87.9546 cm^3
• 极化性: 33.745434 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.088712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0071267
• LogD (pH = 7.4): 0.35534826
• Log P: 2.0886178

Provided by Chembridge

• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.8