1-(3,4-dimethylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 422231
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)CC)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: CCn1ncc(c1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N5/c1-4-25-14-17(12-23-25)11-22-20-6-5-7-21-19(20)13-24-26(21)18-9-8-15(2)16(3)10-18/h8-10,12-14,20,22H,4-7,11H2,1-3H3
• InChIKey: PFVALBGIWQBKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): 1.3004843
• LogD (pH = 7.4): 3.0277555
• Log P: 3.9062836
• 摩尔折射率: 118.228 cm^3
• 极化性: 40.87937 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.35
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4