N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-4-(1H-pyrazol-5-yl)benzamide

• ChemBase编号: 861898
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1ccc(c2[nH]ncc2)cc1)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(cc1)c1ccn[nH]1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-16-21-22-17(25-16)11-23(12(2)3)18(24)14-7-5-13(6-8-14)15-9-10-19-20-15/h5-10,12H,4,11H2,1-3H3,(H,19,20)
• InChIKey: SWXUGKRTLGSQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-4-(1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-4-(2H-pyrazol-3-yl)benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-4-(1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.7759285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5185624
• LogD (pH = 7.4): 1.5186919
• Log P: 1.5187116
• 摩尔折射率: 96.7311 cm^3
• 极化性: 36.57869 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: 1.06
• LOG S: -2.57
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6