N,N-dimethyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine

• ChemBase编号: 514471
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2nnc(N(C)C)cc2)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C19H19N7O/c1-13-20-18(24-27-13)12-26-10-9-17(23-26)15-6-4-5-14(11-15)16-7-8-19(22-21-16)25(2)3/h4-11H,12H2,1-3H3
• InChIKey: JXCPGBUVLKEGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridazin-3-amine
• 别名: N,N-dimethyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0815701
• LogD (pH = 7.4): 3.0880344
• Log P: 3.0881174
• 摩尔折射率: 116.1184 cm^3
• 极化性: 40.29683 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5