3-{5-[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 402886
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: C1(c2nc(no2)c2nnccc2)(CC1)Cn1nccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C13H12N6O/c1-3-10(17-14-6-1)11-16-12(20-18-11)13(4-5-13)9-19-8-2-7-15-19/h1-3,6-8H,4-5,9H2
• InChIKey: SGYGEOXKIOGYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.248576
• Log P: 1.2485778
• 摩尔折射率: 94.2353 cm^3
• 极化性: 26.867144 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2484428

Provided by Chembridge

• Log P: 0.49
• LOG S: -1.58
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0