3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 850714
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nnc(Oc3c(cc(CN4CCCC4)cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1cc(ccc1Oc1ccc(nn1)c1nccn1C)CN1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-24-12-9-21-20(24)16-6-8-19(23-22-16)27-17-7-5-15(13-18(17)26-2)14-25-10-3-4-11-25/h5-9,12-13H,3-4,10-11,14H2,1-2H3
• InChIKey: JWELZLJVNGZOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26807368
• LogD (pH = 7.4): 1.4907225
• Log P: 2.5758977
• 摩尔折射率: 115.4467 cm^3
• 极化性: 40.249157 Å^3
• 极化表面积: 65.3 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.98
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6