6,6-dimethyl-1-phenyl-N-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 586494
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(C)C)(C)C
• Canonical SMILES: CC(NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C18H25N3/c1-13(2)20-16-10-18(3,4)11-17-15(16)12-19-21(17)14-8-6-5-7-9-14/h5-9,12-13,16,20H,10-11H2,1-4H3
• InChIKey: BHENPMXDWXVPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-isopropyl-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-isopropyl-6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5595415
• LogD (pH = 7.4): 1.6636661
• Log P: 3.730749
• 摩尔折射率: 88.0721 cm^3
• 极化性: 34.75555 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.16
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 2