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

• ChemBase编号: 464636
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1ccc(cc1)C)CCC2)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H24N6/c1-17-8-10-19(11-9-17)28-16-18(14-26-28)13-25-21-5-4-6-22-20(21)15-27-29(22)23-7-2-3-12-24-23/h2-3,7-12,14-16,21,25H,4-6,13H2,1H3
• InChIKey: SCGXOMWBXGPUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-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): 1.4972951
• LogD (pH = 7.4): 3.2280793
• Log P: 4.070798
• 摩尔折射率: 116.0531 cm^3
• 极化性: 44.21436 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: 3.33
• LOG S: -5.78
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5