3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

• ChemBase编号: 538882
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1nc(Oc2cc(CN3CCCC3)cc(c2)C)ccc1c1ccccc1
• Canonical SMILES: Cc1cc(Oc2ccc(nn2)c2ccccc2)cc(c1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O/c1-17-13-18(16-25-11-5-6-12-25)15-20(14-17)26-22-10-9-21(23-24-22)19-7-3-2-4-8-19/h2-4,7-10,13-15H,5-6,11-12,16H2,1H3
• InChIKey: RMFWDUCBQKIKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• IUPAC传统名: 3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• 别名: 3-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6813302
• LogD (pH = 7.4): 3.3590848
• Log P: 4.7642393
• 摩尔折射率: 106.2078 cm^3
• 极化性: 41.673122 Å^3
• 极化表面积: 38.25 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: 4.21
• LOG S: -4.31
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5