6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-N,N-dimethylpyridazin-3-amine

• ChemBase编号: 769013
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1nnc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C17H19N5O/c1-21(2)17-9-8-16(19-20-17)14-10-18-22(12-14)11-13-4-6-15(23-3)7-5-13/h4-10,12H,11H2,1-3H3
• InChIKey: ZBTPDARMJHEZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}-N,N-dimethylpyridazin-3-amine
• 别名: 6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-N,N-dimethylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.503344
• LogD (pH = 7.4): 2.5060084
• Log P: 2.5060425
• 摩尔折射率: 103.2499 cm^3
• 极化性: 35.007027 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.05
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5