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

• ChemBase编号: 623029
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H16N6O2/c1-10(13-18-15(23)20-19-13)17-14(22)12-5-2-4-11(8-12)9-21-7-3-6-16-21/h2-8,10H,9H2,1H3,(H,17,22)(H2,18,19,20,23)
• InChIKey: TVXNOHZNBVJFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9094814
• LogD (pH = 7.4): 0.8704975
• Log P: 0.9101302
• 摩尔折射率: 94.6495 cm^3
• 极化性: 31.08893 Å^3
• 极化表面积: 100.41 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: 3
• Log P: -0.85
• LOG S: -2.06
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 5