3-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 509394
• 分子式: C14H12N10O
• 平均质量: 336.31148
• 单一同位素质量: 336.11955505
• SMILES: c1(n2nnnc2)c(C(=O)NCc2c(n3ncnc3)cccc2)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C14H12N10O/c25-14(11-6-17-20-13(11)24-9-18-21-22-24)16-5-10-3-1-2-4-12(10)23-8-15-7-19-23/h1-4,6-9H,5H2,(H,16,25)(H,17,20)
• InChIKey: JVJSSYOEFAMMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3,4-tetrazol-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(1,2,3,4-tetrazol-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(1H-tetrazol-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0576935
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10728559
• LogD (pH = 7.4): 0.10738921
• Log P: 0.107400015
• 摩尔折射率: 93.1173 cm^3
• 极化性: 32.359547 Å^3
• 极化表面积: 132.09 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: 7
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.48
• 极化表面积: 132.09 Å^2
• 可自由旋转的化学键: 5