2-[5-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 464307
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C(c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N7O2/c26-18(12-11-21-25-10-4-8-20-16(12)25)24-9-3-6-14(24)17-22-15(23-27-17)13-5-1-2-7-19-13/h1-2,4-5,7-8,10-11,14H,3,6,9H2
• InChIKey: VCLRMZICOIDSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(1-{pyrazolo[1,5-a]pyrimidine-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)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7647138
• LogD (pH = 7.4): 1.7647172
• Log P: 1.7647172
• 摩尔折射率: 117.3696 cm^3
• 极化性: 36.01403 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: -1.65
• LOG S: -1.74
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3