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

• ChemBase编号: 835050
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1c(n(nc1)CC)C)CC(C2)(C)C
• Canonical SMILES: CCn1ncc(c1C)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C23H31N5/c1-6-27-17(3)18(14-25-27)13-24-21-11-23(4,5)12-22-20(21)15-26-28(22)19-9-7-16(2)8-10-19/h7-10,14-15,21,24H,6,11-13H2,1-5H3
• InChIKey: YTDBPKNECLOLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-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): 1.4458128
• LogD (pH = 7.4): 3.1459522
• Log P: 4.1794896
• 摩尔折射率: 127.3602 cm^3
• 极化性: 44.569004 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: 3.87
• LOG S: -5.93
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4