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

• ChemBase编号: 525211
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nnc(Oc3cc(CN4CCCC4)c(cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H23N5O2/c1-24-12-9-21-20(24)17-6-8-19(23-22-17)27-16-5-7-18(26-2)15(13-16)14-25-10-3-4-11-25/h5-9,12-13H,3-4,10-11,14H2,1-2H3
• InChIKey: CCIAKOWJWLEELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-[4-methoxy-3-(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): 0.015267609
• LogD (pH = 7.4): 1.7885375
• Log P: 2.5758977
• 摩尔折射率: 115.4467 cm^3
• 极化性: 40.24698 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: 2.03
• LOG S: -2.59
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6