2,6-dimethyl-4-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase编号: 723430
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1n(ccc1c1cc(c2cc(nc(c2)C)C)ccc1)CC1OCCC1
• Canonical SMILES: Cc1nc(C)cc(c1)c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C21H23N3O/c1-15-11-19(12-16(2)22-15)17-5-3-6-18(13-17)21-8-9-24(23-21)14-20-7-4-10-25-20/h3,5-6,8-9,11-13,20H,4,7,10,14H2,1-2H3
• InChIKey: LABJYCVYHDGALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine
• IUPAC传统名: 2,6-dimethyl-4-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}pyridine
• 别名: 2,6-dimethyl-4-{3-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]phenyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.573991
• LogD (pH = 7.4): 3.4970143
• Log P: 3.545064
• 摩尔折射率: 110.1426 cm^3
• 极化性: 40.850758 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.12
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4