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

• ChemBase编号: 382985
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(nnc(o1)Cn1nc(cc1)c1cc(c2nccnc2)ccc1)C1CC1
• Canonical SMILES: c1cnc(cn1)c1cccc(c1)c1ccn(n1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H16N6O/c1-2-14(10-15(3-1)17-11-20-7-8-21-17)16-6-9-25(24-16)12-18-22-23-19(26-18)13-4-5-13/h1-3,6-11,13H,4-5,12H2
• InChIKey: KQLDIVICFGSBEH-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)pyrazine
• IUPAC传统名: 2-(3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• 别名: 2-(3-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.713754
• LogD (pH = 7.4): 1.7138515
• Log P: 1.7138526
• 摩尔折射率: 106.8811 cm^3
• 极化性: 38.429222 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5