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

• ChemBase编号: 664059
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1nc(ccc1Oc1ccc(CN2CCCC2)cc1)C
• Canonical SMILES: Cc1ccc(nn1)Oc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C16H19N3O/c1-13-4-9-16(18-17-13)20-15-7-5-14(6-8-15)12-19-10-2-3-11-19/h4-9H,2-3,10-12H2,1H3
• InChIKey: JINBRXJAVTXTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC传统名: 3-methyl-6-[4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• 别名: 3-methyl-6-[4-(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): -0.83333045
• LogD (pH = 7.4): 0.7766777
• Log P: 2.3491125
• 摩尔折射率: 80.9939 cm^3
• 极化性: 30.646624 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: 2.6
• LOG S: -2.38
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4