4-{5-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 331542
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12n(ncc1CN1C(c3nc(no3)c3ccncc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C20H21N7O/c1-13-10-14(2)27-19(23-13)16(11-22-27)12-26-9-3-4-17(26)20-24-18(25-28-20)15-5-7-21-8-6-15/h5-8,10-11,17H,3-4,9,12H2,1-2H3
• InChIKey: SENRZSODHJVOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 5,7-dimethyl-3-{[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}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): 1.1132542
• LogD (pH = 7.4): 2.3238149
• Log P: 2.4179914
• 摩尔折射率: 127.1537 cm^3
• 极化性: 40.004917 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.84
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4