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

• ChemBase编号: 853370
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1c(nc[nH]1)C)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1[nH]cnc1C
• InChI: InChI=1S/C21H27N5/c1-14-5-7-16(8-6-14)26-20-10-21(3,4)9-18(17(20)11-25-26)22-12-19-15(2)23-13-24-19/h5-8,11,13,18,22H,9-10,12H2,1-4H3,(H,23,24)
• InChIKey: MEDUQBWOGAPOBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-N-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 14.060171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42417514
• LogD (pH = 7.4): 2.3899124
• Log P: 3.1281617
• 摩尔折射率: 105.9823 cm^3
• 极化性: 40.971104 Å^3
• 极化表面积: 58.53 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.7
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4