N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 789681
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H16N6O3/c22-14(16-7-6-13-17-15(23)21-20-13)12-8-10(18-19-12)9-24-11-4-2-1-3-5-11/h1-5,8H,6-7,9H2,(H,16,22)(H,18,19)(H2,17,20,21,23)
• InChIKey: ZYIZGIHZGOIEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.448962
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.60242456
• LogD (pH = 7.4): 0.56766677
• Log P: 0.6028828
• 摩尔折射率: 85.6077 cm^3
• 极化性: 31.89458 Å^3
• 极化表面积: 120.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.45
• LOG S: -1.67
• 极化表面积: 128.55 Å^2
• 可自由旋转的化学键: 7