N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazin-3-amine

• ChemBase编号: 412904
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1n(ccc1c1cc(c2nnc(N(C)C)cc2)ccc1)Cc1cnccc1
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1cccnc1)C
• InChI: InChI=1S/C21H20N6/c1-26(2)21-9-8-19(23-24-21)17-6-3-7-18(13-17)20-10-12-27(25-20)15-16-5-4-11-22-14-16/h3-14H,15H2,1-2H3
• InChIKey: BLDOGXVWTXXFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyridazin-3-amine
• 别名: N,N-dimethyl-6-{3-[1-(3-pyridinylmethyl)-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): 3.329748
• LogD (pH = 7.4): 3.476812
• Log P: 3.479117
• 摩尔折射率: 119.394 cm^3
• 极化性: 42.607277 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: 2.84
• LOG S: -2.92
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5