3-methyl-6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridazine

• ChemBase编号: 383350
• 分子式: C15H14N4
• 平均质量: 250.29846
• 单一同位素质量: 250.12184647
• SMILES: c1(n2nccc2)c(c2nnc(cc2)C)ccc(c1)C
• Canonical SMILES: Cc1ccc(nn1)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C15H14N4/c1-11-4-6-13(14-7-5-12(2)17-18-14)15(10-11)19-9-3-8-16-19/h3-10H,1-2H3
• InChIKey: KSZRXTJNRRTZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridazine
• IUPAC传统名: 3-methyl-6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridazine
• 别名: 3-methyl-6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5383089
• LogD (pH = 7.4): 2.5394742
• Log P: 2.5394893
• 摩尔折射率: 76.523 cm^3
• 极化性: 30.172234 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.86
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2