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

• ChemBase编号: 376187
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CN(C(=O)CCc1n[nH]c(c1C)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-13(2)20-21-15(12)9-10-17(24)23(3)11-16-19-18(22-25-16)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,20,21)
• InChIKey: QGEZJKGEKNTFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6796608
• LogD (pH = 7.4): 2.6798966
• Log P: 2.6798997
• 摩尔折射率: 107.0035 cm^3
• 极化性: 36.06431 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.98
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6