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

• ChemBase编号: 680094
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1nc(ccc1Oc1cc(CN2CCCC2)cc(c1)C)C
• Canonical SMILES: Cc1cc(Oc2ccc(nn2)C)cc(c1)CN1CCCC1
• InChI: InChI=1S/C17H21N3O/c1-13-9-15(12-20-7-3-4-8-20)11-16(10-13)21-17-6-5-14(2)18-19-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: HTKQTHVHMUDDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22399591
• LogD (pH = 7.4): 1.4519053
• Log P: 2.862534
• 摩尔折射率: 86.0351 cm^3
• 极化性: 32.412514 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.87
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4