3-methyl-6-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase编号: 515473
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1c(ccn1CCCc1cnccc1)c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCCc1cccnc1
• InChI: InChI=1S/C22H21N5/c1-17-9-10-21(25-24-17)19-7-2-8-20(15-19)22-11-14-27(26-22)13-4-6-18-5-3-12-23-16-18/h2-3,5,7-12,14-16H,4,6,13H2,1H3
• InChIKey: KGHNUAYWQLDCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC传统名: 3-methyl-6-(3-{1-[3-(pyridin-3-yl)propyl]pyrazol-3-yl}phenyl)pyridazine
• 别名: 3-methyl-6-(3-{1-[3-(3-pyridinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.359129
• LogD (pH = 7.4): 3.6356962
• Log P: 3.6412156
• 摩尔折射率: 118.5994 cm^3
• 极化性: 43.1886 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.1
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6