3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-(propan-2-yl)pyridazine

• ChemBase编号: 732180
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1nc(Oc2c(ccc(c2)CN2CCCC2)OC)ccc1C(C)C
• Canonical SMILES: COc1ccc(cc1Oc1ccc(nn1)C(C)C)CN1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-14(2)16-7-9-19(21-20-16)24-18-12-15(6-8-17(18)23-3)13-22-10-4-5-11-22/h6-9,12,14H,4-5,10-11,13H2,1-3H3
• InChIKey: HGLXBGYQORLUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-(propan-2-yl)pyridazine
• IUPAC传统名: 3-isopropyl-6-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• 别名: 3-isopropyl-6-[2-methoxy-5-(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): 0.68464303
• LogD (pH = 7.4): 2.454033
• Log P: 3.4349635
• 摩尔折射率: 96.6585 cm^3
• 极化性: 36.8429 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.45
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6