N,N-dimethyl-6-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine

• ChemBase编号: 570012
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1n(ccc1c1cc(c2nnc(N(C)C)cc2)ccc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C22H22N6/c1-16-6-4-9-19(23-16)15-28-13-12-21(26-28)18-8-5-7-17(14-18)20-10-11-22(25-24-20)27(2)3/h4-14H,15H2,1-3H3
• InChIKey: JDWSTYIWOQMMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(6-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyridazin-3-amine
• 别名: N,N-dimethyl-6-(3-{1-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.442706
• LogD (pH = 7.4): 3.6877644
• Log P: 3.691959
• 摩尔折射率: 123.4633 cm^3
• 极化性: 44.3752 Å^3
• 极化表面积: 59.73 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: 3.34
• LOG S: -3.45
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5