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

• ChemBase编号: 323579
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nnc(Oc3ccc(CN4CCCC4)cc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)Oc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H21N5O/c1-23-13-10-20-19(23)17-8-9-18(22-21-17)25-16-6-4-15(5-7-16)14-24-11-2-3-12-24/h4-10,13H,2-3,11-12,14H2,1H3
• InChIKey: FVQHYYKCJORXAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44989628
• LogD (pH = 7.4): 1.1615392
• Log P: 2.733569
• 摩尔折射率: 108.9835 cm^3
• 极化性: 37.735954 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.87
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5