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

• ChemBase编号: 386154
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1oc(nn1)c1ccccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-12-15(13(2)23(3)22-12)9-10-16(24)19-11-17-20-21-18(25-17)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,19,24)
• InChIKey: NVWHSDSGNAKFRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.04
• 极化表面积: 85.84 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.880432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.032417
• LogD (pH = 7.4): 1.0349042
• Log P: 1.0349373
• 摩尔折射率: 117.2969 cm^3
• 极化性: 35.983547 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6