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

• ChemBase编号: 845285
• 分子式: C25H21N5O
• 平均质量: 407.46714
• 单一同位素质量: 407.17461032
• SMILES: c1(nnc(o1)C)c1c(c2cc(c3nn(cc3)Cc3nc(ccc3)C)ccc2)cccc1
• Canonical SMILES: Cc1cccc(n1)Cn1ccc(n1)c1cccc(c1)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C25H21N5O/c1-17-7-5-10-21(26-17)16-30-14-13-24(29-30)20-9-6-8-19(15-20)22-11-3-4-12-23(22)25-28-27-18(2)31-25/h3-15H,16H2,1-2H3
• InChIKey: YPFHPTFWBOYQNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6875193
• LogD (pH = 7.4): 3.9262114
• Log P: 3.9303243
• 摩尔折射率: 141.8547 cm^3
• 极化性: 48.498444 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.5
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5