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

• ChemBase编号: 510828
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: c12c(cnn1c1ccccc1)C(NCc1n(ccc1)c1cnccc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2cccn2c2cccnc2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C25H27N5/c1-25(2)14-23(22-18-28-30(24(22)15-25)19-8-4-3-5-9-19)27-17-21-11-7-13-29(21)20-10-6-12-26-16-20/h3-13,16,18,23,27H,14-15,17H2,1-2H3
• InChIKey: BPJZGFLMAANLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-{[1-(pyridin-3-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-(pyridin-3-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-N-{[1-(3-pyridinyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3848627
• LogD (pH = 7.4): 3.2645922
• Log P: 4.3456864
• 摩尔折射率: 130.9903 cm^3
• 极化性: 47.770836 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: 4.24
• LOG S: -5.62
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5