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

• ChemBase编号: 743539
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1(c2c(cn1)C(NCC(CO)(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: OCC(CNC1CCCc2c1cnn2c1cccc(c1C)C)(C)C
• InChI: InChI=1S/C20H29N3O/c1-14-7-5-9-18(15(14)2)23-19-10-6-8-17(16(19)11-22-23)21-12-20(3,4)13-24/h5,7,9,11,17,21,24H,6,8,10,12-13H2,1-4H3
• InChIKey: XBBMZYNNLQGLHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6393541
• LogD (pH = 7.4): 1.993203
• Log P: 3.7386754
• 摩尔折射率: 99.8804 cm^3
• 极化性: 38.867527 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -3.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5