N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine

• ChemBase编号: 637253
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: c1([nH]c2c(c1C)cc(cc2CNc1nnc(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNc2ccc(nn2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H22N4/c1-14-11-18(13-23-20-10-9-15(2)25-26-20)22-19(12-14)16(3)21(24-22)17-7-5-4-6-8-17/h4-12,24H,13H2,1-3H3,(H,23,26)
• InChIKey: QKNNJZVKTQUEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-methylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.0493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.359145
• LogD (pH = 7.4): 4.391288
• Log P: 4.3917136
• 摩尔折射率: 109.6584 cm^3
• 极化性: 42.70021 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.5
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4