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

• ChemBase编号: 523423
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(c2c(cn1)C(NCc1cn(c3c1cccc3)C(C)C)CCC2)c1ncccc1
• Canonical SMILES: CC(n1cc(c2c1cccc2)CNC1CCCc2c1cnn2c1ccccn1)C
• InChI: InChI=1S/C24H27N5/c1-17(2)28-16-18(19-8-3-4-10-22(19)28)14-26-21-9-7-11-23-20(21)15-27-29(23)24-12-5-6-13-25-24/h3-6,8,10,12-13,15-17,21,26H,7,9,11,14H2,1-2H3
• InChIKey: UXIJGAGWGGZPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(1-isopropylindol-3-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(1-isopropyl-1H-indol-3-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5509646
• LogD (pH = 7.4): 3.0538666
• Log P: 4.567379
• 摩尔折射率: 117.8008 cm^3
• 极化性: 46.06376 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: 4.07
• LOG S: -5.84
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4