2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 648147
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N2C(c3nc(no3)C)CCC2)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N1CCCC1c1onc(n1)C)C
• InChI: InChI=1S/C18H23N7O/c1-4-9-24-11-14(12(2)22-24)15-7-8-19-18(21-15)25-10-5-6-16(25)17-20-13(3)23-26-17/h7-8,11,16H,4-6,9-10H2,1-3H3
• InChIKey: CDHMIHNXQAZICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidine
• 别名: 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0326383
• LogD (pH = 7.4): 3.033982
• Log P: 3.0339992
• 摩尔折射率: 111.095 cm^3
• 极化性: 37.754757 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.52
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5