2-[5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 346493
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ncccc3)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N6O2/c25-18(15-11-5-3-7-12(11)21-22-15)24-10-4-8-14(24)17-20-16(23-26-17)13-6-1-2-9-19-13/h1-2,6,9,14H,3-5,7-8,10H2,(H,21,22)
• InChIKey: CMZWEEKHFXTWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.88855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3665361
• LogD (pH = 7.4): 2.36654
• Log P: 2.36654
• 摩尔折射率: 105.8821 cm^3
• 极化性: 35.395786 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.1
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3