3-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

• ChemBase编号: 504103
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: n1nc(Oc2c(cc(CN3CCCC3)cc2)C)ccc1c1ccccc1
• Canonical SMILES: Cc1cc(ccc1Oc1ccc(nn1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H23N3O/c1-17-15-18(16-25-13-5-6-14-25)9-11-21(17)26-22-12-10-20(23-24-22)19-7-3-2-4-8-19/h2-4,7-12,15H,5-6,13-14,16H2,1H3
• InChIKey: VNDRBEVDALBQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• IUPAC传统名: 3-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• 别名: 3-[2-methyl-4-(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): 1.563701
• LogD (pH = 7.4): 3.1574736
• Log P: 4.7642393
• 摩尔折射率: 106.2078 cm^3
• 极化性: 41.674114 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