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

• ChemBase编号: 669182
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H19N5O2/c1-23(11-15-20-17(25-22-15)13-8-5-9-13)18(24)14-10-19-21-16(14)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,19,21)
• InChIKey: XBZSQEJKIVHOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.788071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9333243
• LogD (pH = 7.4): 2.9331768
• Log P: 2.9333534
• 摩尔折射率: 94.5617 cm^3
• 极化性: 35.869175 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.19
• LOG S: -2.68
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5