2-methyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 594851
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2nc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(n1)c1cccc(c1)c1ccn(n1)Cc1noc(n1)C
• InChI: InChI=1S/C19H17N5O/c1-13-5-3-8-17(20-13)15-6-4-7-16(11-15)18-9-10-24(22-18)12-19-21-14(2)25-23-19/h3-11H,12H2,1-2H3
• InChIKey: IXRNOWJTIWRTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 2-methyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 2-methyl-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.453116
• LogD (pH = 7.4): 3.5935593
• Log P: 3.5956857
• 摩尔折射率: 106.1045 cm^3
• 极化性: 38.15071 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4