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

• ChemBase编号: 642804
• 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)C)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cn1ncc(c1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H27N5/c1-15-7-5-6-8-19(15)26-20-10-21(2,3)9-18(17(20)13-24-26)22-11-16-12-23-25(4)14-16/h5-8,12-14,18,22H,9-11H2,1-4H3
• InChIKey: RHUJMFWWGPVEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-N-[(1-methyl-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): 0.9391338
• LogD (pH = 7.4): 2.652594
• Log P: 3.6231205
• 摩尔折射率: 117.4619 cm^3
• 极化性: 40.960396 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: 3.12
• LOG S: -5.07
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4