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

• ChemBase编号: 351042
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(Cc2oc(nn2)c2ccccc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-25(13-17-22-24-19(27-17)15-10-6-3-7-11-15)20(26)16-12-21-23-18(16)14-8-4-2-5-9-14/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3,(H,21,23)
• InChIKey: VMLZCVGTVJOGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.17484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6240335
• LogD (pH = 7.4): 2.6240704
• Log P: 2.624144
• 摩尔折射率: 114.3777 cm^3
• 极化性: 38.886692 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: 1.96
• LOG S: -3.54
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5