N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 479677
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O2/c1-3-9-23-12-15(13(2)21-23)18(24)19-11-17-20-16(22-25-17)10-14-7-5-4-6-8-14/h4-8,12H,3,9-11H2,1-2H3,(H,19,24)
• InChIKey: IUVOCBNSAYRNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4035525
• LogD (pH = 7.4): 2.4036853
• Log P: 2.403688
• 摩尔折射率: 106.7026 cm^3
• 极化性: 35.104576 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.57
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7