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

• ChemBase编号: 535177
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H16N6O2/c1-24-9-5-8-15(24)13-10-14(21-20-13)17(25)19-11-16-22-23-18(26-16)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,19,25)(H,20,21)
• InChIKey: IEVXIHZDPCNDSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.369111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3321656
• LogD (pH = 7.4): 1.3277094
• Log P: 1.3322338
• 摩尔折射率: 107.862 cm^3
• 极化性: 37.20961 Å^3
• 极化表面积: 101.63 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: 2
• Log P: 1.95
• LOG S: -3.4
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5