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

• ChemBase编号: 425728
• 分子式: C14H12N10O2
• 平均质量: 352.31088
• 单一同位素质量: 352.11446967
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1n1cnnn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H12N10O2/c1-23(7-11-18-12(20-26-11)10-4-2-3-5-15-10)14(25)9-6-16-19-13(9)24-8-17-21-22-24/h2-6,8H,7H2,1H3,(H,16,19)
• InChIKey: YZMWVXAVSSEIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.971318
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.34216052
• LogD (pH = 7.4): 0.34217605
• Log P: 0.34217742
• 摩尔折射率: 103.3035 cm^3
• 极化性: 32.595913 Å^3
• 极化表面积: 144.4 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: 9
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.82
• 极化表面积: 144.4 Å^2
• 可自由旋转的化学键: 5