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

• ChemBase编号: 547937
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: n1(c2c(cn1)C(NCc1c(n3nccc3)cc(cc1C)C)CCC2)c1ncccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C24H26N6/c1-17-13-18(2)19(23(14-17)29-12-6-11-27-29)15-26-21-7-5-8-22-20(21)16-28-30(22)24-9-3-4-10-25-24/h3-4,6,9-14,16,21,26H,5,7-8,15H2,1-2H3
• InChIKey: JQICVNXAFICFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5773607
• LogD (pH = 7.4): 3.0929098
• Log P: 4.5842195
• 摩尔折射率: 121.0943 cm^3
• 极化性: 45.982826 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.42
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5