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

• ChemBase编号: 776373
• 分子式: C28H26N6
• 平均质量: 446.54624
• 单一同位素质量: 446.22189486
• SMILES: n1n(cc(c1c1ccccc1)CNC1c2c(n(nc2)c2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nn(cc1CNC1CCCc2c1cnn2c1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H26N6/c1-3-10-21(11-4-1)28-22(20-33(32-28)23-12-5-2-6-13-23)18-30-25-14-9-15-26-24(25)19-31-34(26)27-16-7-8-17-29-27/h1-8,10-13,16-17,19-20,25,30H,9,14-15,18H2
• InChIKey: QXIDJIQGQGBYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[(1,3-diphenyl-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): 2.7286751
• LogD (pH = 7.4): 4.3723736
• Log P: 5.590452
• 摩尔折射率: 135.7761 cm^3
• 极化性: 53.48314 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.04
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6