3-[5-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 405444
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C(c2nc(no2)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1cccnc1)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H19N7O2/c26-18(13-11-24-8-6-20-10-15(24)21-13)25-7-2-4-14(25)17-22-16(23-27-17)12-3-1-5-19-9-12/h1,3,5,9,11,14,20H,2,4,6-8,10H2
• InChIKey: LPWZSCVHZWQFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 2-({2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}carbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52585405
• LogD (pH = 7.4): 0.52885085
• Log P: 0.5897262
• 摩尔折射率: 108.1115 cm^3
• 极化性: 36.993263 Å^3
• 极化表面积: 101.97 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: 1
• Log P: -0.84
• LOG S: -2.46
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3