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

• ChemBase编号: 640503
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C19H21N7O2/c1-4-18-21-17(24-28-18)11-25(3)19(27)15-9-13(22-23-15)10-26-12(2)20-14-7-5-6-8-16(14)26/h5-9H,4,10-11H2,1-3H3,(H,22,23)
• InChIKey: KVKWEGNHOXQMFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.477441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5028502
• LogD (pH = 7.4): 2.1363525
• Log P: 2.1614754
• 摩尔折射率: 104.7902 cm^3
• 极化性: 39.41813 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: 0.11
• LOG S: -3.36
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 6