N-methyl-5-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 601679
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnc(o1)CCC)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-6-7-12-15-16-13(21-12)14(20)18(4)8-11-9(2)17-19(5)10(11)3/h6-8H2,1-5H3
• InChIKey: OJQJTUWQGAFKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-propyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-methyl-5-propyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-5-propyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37958512
• LogD (pH = 7.4): 0.38163063
• Log P: 0.38165677
• 摩尔折射率: 92.2584 cm^3
• 极化性: 29.17083 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.08
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5