3-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine

• ChemBase编号: 572858
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: n1nc(ccc1c1cc(C(N2CCCC2)C)ccc1)C
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C17H21N3/c1-13-8-9-17(19-18-13)16-7-5-6-15(12-16)14(2)20-10-3-4-11-20/h5-9,12,14H,3-4,10-11H2,1-2H3
• InChIKey: GVFBJPKGLCKKBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.69331336
• LogD (pH = 7.4): 0.55789983
• Log P: 2.7040186
• 摩尔折射率: 83.6226 cm^3
• 极化性: 33.191837 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.78
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3