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

• ChemBase编号: 666413
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nnc(o1)Cn1nc(cc1)c1cc(c2nc(ccc2)C)ccc1)C1CC1
• Canonical SMILES: Cc1cccc(n1)c1cccc(c1)c1ccn(n1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C21H19N5O/c1-14-4-2-7-18(22-14)16-5-3-6-17(12-16)19-10-11-26(25-19)13-20-23-24-21(27-20)15-8-9-15/h2-7,10-12,15H,8-9,13H2,1H3
• InChIKey: WILKJYQXLGLVQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9208205
• LogD (pH = 7.4): 3.060775
• Log P: 3.0628953
• 摩尔折射率: 113.6295 cm^3
• 极化性: 41.10597 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: 2.24
• LOG S: -3.72
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5