3-(propan-2-yloxy)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine

• ChemBase编号: 388351
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1nc(OC(C)C)ccc1c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(Oc1ccc(nn1)c1cccc(c1)C(N1CCCC1)C)C
• InChI: InChI=1S/C19H25N3O/c1-14(2)23-19-10-9-18(20-21-19)17-8-6-7-16(13-17)15(3)22-11-4-5-12-22/h6-10,13-15H,4-5,11-12H2,1-3H3
• InChIKey: UNNWBAVBXVNZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yloxy)-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine
• IUPAC传统名: 3-isopropoxy-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine
• 别名: 3-isopropoxy-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38953552
• LogD (pH = 7.4): 1.6487405
• Log P: 3.7828176
• 摩尔折射率: 94.9752 cm^3
• 极化性: 37.596848 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.11
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5