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

• ChemBase编号: 493919
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)N(C(c2nc(no2)C)C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: Cc1noc(n1)C(N(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C)C
• InChI: InChI=1S/C18H19N7O2/c1-11(17-20-12(2)23-27-17)24(3)18(26)15-8-13(21-22-15)9-25-10-19-14-6-4-5-7-16(14)25/h4-8,10-11H,9H2,1-3H3,(H,21,22)
• InChIKey: QPCVXPQNRIOMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.46279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5050955
• LogD (pH = 7.4): 1.789666
• Log P: 1.7991349
• 摩尔折射率: 100.2165 cm^3
• 极化性: 37.65946 Å^3
• 极化表面积: 105.73 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: -0.6
• LOG S: -2.66
• 极化表面积: 105.73 Å^2
• 可自由旋转的化学键: 5