4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide

• ChemBase编号: 426134
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1n[nH]c(c1)CCC)C)c1occc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C18H23N5O3/c1-3-6-13-11-14(21-20-13)12-23(2)17(24)9-4-8-16-19-18(22-26-16)15-7-5-10-25-15/h5,7,10-11H,3-4,6,8-9,12H2,1-2H3,(H,20,21)
• InChIKey: BPIPBXVMCUFBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide
• IUPAC传统名: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide
• 别名: 4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.40005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.569235
• LogD (pH = 7.4): 2.5693743
• Log P: 2.5693762
• 摩尔折射率: 108.0792 cm^3
• 极化性: 36.741516 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.06
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 9