N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 858720
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1(c2c(cn1)C(NCc1c(n(nc1)C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(CNC2CCCc3c2cnn3c2cccc(c2C)C)cnn1C
• InChI: InChI=1S/C21H27N5/c1-14-7-5-9-20(15(14)2)26-21-10-6-8-19(18(21)13-24-26)22-11-17-12-23-25(4)16(17)3/h5,7,9,12-13,19,22H,6,8,10-11H2,1-4H3
• InChIKey: PPRHRSNASQTALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(1,5-dimethyl-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): 1.0902451
• LogD (pH = 7.4): 2.809101
• Log P: 3.749037
• 摩尔折射率: 118.6291 cm^3
• 极化性: 40.800034 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.1
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4