3-cyclopropyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 689623
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H16N6O2/c1-22(16(23)13-7-12(19-20-13)10-4-5-10)9-14-18-15(21-24-14)11-3-2-6-17-8-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,19,20)
• InChIKey: RCLMSISUEBWWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.682813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.149082
• LogD (pH = 7.4): 1.1527052
• Log P: 1.1549746
• 摩尔折射率: 98.2953 cm^3
• 极化性: 32.51084 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.0
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5