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

• ChemBase编号: 322848
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1nonc1C
• InChI: InChI=1S/C16H21N7O2/c1-10(2)15-17-5-6-23(15)8-12-7-13(19-18-12)16(24)22(4)9-14-11(3)20-25-21-14/h5-7,10H,8-9H2,1-4H3,(H,18,19)
• InChIKey: KVOQDPAGBNUVPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.512158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3579811
• LogD (pH = 7.4): 0.45529982
• Log P: 0.60370016
• 摩尔折射率: 93.2814 cm^3
• 极化性: 33.841377 Å^3
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.65
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6