3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 420471
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCc1nc(no1)c1occc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CCc1onc(n1)c1ccco1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)24(11-15-13(3)21-23(5)14(15)4)18(25)9-8-17-20-19(22-27-17)16-7-6-10-26-16/h6-7,10,12H,8-9,11H2,1-5H3
• InChIKey: JYDZHPLRSUTQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0711005
• LogD (pH = 7.4): 2.0731456
• Log P: 2.0731716
• 摩尔折射率: 123.8503 cm^3
• 极化性: 38.419327 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.81
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7