N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 566344
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C15H16N6O2/c1-20-13(18-19-15(20)23)6-8-16-14(22)11-4-2-5-12(10-11)21-9-3-7-17-21/h2-5,7,9-10H,6,8H2,1H3,(H,16,22)(H,19,23)
• InChIKey: IVJOUIQAFVLBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73546946
• LogD (pH = 7.4): 0.73446375
• Log P: 0.7355401
• 摩尔折射率: 84.5974 cm^3
• 极化性: 31.819489 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.99
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5