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

• ChemBase编号: 573589
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: n1(nc(c(c1C)CNC1c2c(n(nc2)c2cc(cc(c2)C)C)CCC1)C)C(C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H33N5/c1-15(2)28-19(6)21(18(5)27-28)13-25-23-8-7-9-24-22(23)14-26-29(24)20-11-16(3)10-17(4)12-20/h10-12,14-15,23,25H,7-9,13H2,1-6H3
• InChIKey: QBZWQGIJWWMWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-[(1-isopropyl-3,5-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): 1.9625455
• LogD (pH = 7.4): 3.6748388
• Log P: 4.65379
• 摩尔折射率: 132.388 cm^3
• 极化性: 46.25405 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: 3.85
• LOG S: -6.74
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4