N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine

• ChemBase编号: 816937
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: n1n(ccc1c1cc(c2nnc(N(C)C)cc2)ccc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C20H20N6S/c1-14-21-17(13-27-14)12-26-10-9-19(24-26)16-6-4-5-15(11-16)18-7-8-20(23-22-18)25(2)3/h4-11,13H,12H2,1-3H3
• InChIKey: MRUDZWPYPLSSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyridazin-3-amine
• 别名: N,N-dimethyl-6-(3-{1-[(2-methyl-1,3-thiazol-4-yl)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): 3.5526085
• LogD (pH = 7.4): 3.5600235
• Log P: 3.5601187
• 摩尔折射率: 120.6778 cm^3
• 极化性: 42.973446 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: 3.18
• LOG S: -4.66
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5