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

• ChemBase编号: 433915
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)CCn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-10(2)16-19(11(9)3)7-6-14(20)18(5)8-13-15-12(4)17-21-13/h6-8H2,1-5H3
• InChIKey: QERVIXTUEIRTDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78917485
• LogD (pH = 7.4): 0.79183656
• Log P: 0.7918706
• 摩尔折射率: 91.3235 cm^3
• 极化性: 29.367867 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: 0.59
• LOG S: -1.83
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5