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

• ChemBase编号: 407251
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c2c(cn1)C(NCc1cc(n3nccc3)ccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H22N6/c1-2-11-23-22(10-1)28-21-9-4-8-20(19(21)16-26-28)24-15-17-6-3-7-18(14-17)27-13-5-12-25-27/h1-3,5-7,10-14,16,20,24H,4,8-9,15H2
• InChIKey: QZAWOIBRONAXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[3-(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): 0.5656704
• LogD (pH = 7.4): 2.0997179
• Log P: 3.5573764
• 摩尔折射率: 111.0119 cm^3
• 极化性: 42.449883 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: 2.83
• LOG S: -5.15
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5