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

• ChemBase编号: 659535
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: c12c(cnn1c1ccccc1)C(NCc1n(c3ncccn3)ccc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2cccn2c2ncccn2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C24H26N6/c1-24(2)14-21(20-17-28-30(22(20)15-24)18-8-4-3-5-9-18)27-16-19-10-6-13-29(19)23-25-11-7-12-26-23/h3-13,17,21,27H,14-16H2,1-2H3
• InChIKey: TTXNZHAUUOBNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-phenyl-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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): 1.5772002
• LogD (pH = 7.4): 3.274809
• Log P: 4.3186345
• 摩尔折射率: 129.7575 cm^3
• 极化性: 46.159634 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: 3.29
• LOG S: -5.41
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5