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

• ChemBase编号: 705895
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(ccn1CCN1CCOCC1)c1cc(c2nnc(N(C)C)cc2)ccc1
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)c1ccn(n1)CCN1CCOCC1)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)21-7-6-19(22-23-21)17-4-3-5-18(16-17)20-8-9-27(24-20)11-10-26-12-14-28-15-13-26/h3-9,16H,10-15H2,1-2H3
• InChIKey: XRJANJNZTPCRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-(3-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}phenyl)pyridazin-3-amine
• 别名: N,N-dimethyl-6-(3-{1-[2-(4-morpholinyl)ethyl]-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): 1.2334466
• LogD (pH = 7.4): 2.619847
• Log P: 2.7724602
• 摩尔折射率: 124.0319 cm^3
• 极化性: 44.571033 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.19
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6