N-(4-oxo-4H-chromen-6-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 654331
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C18H20N6O3/c25-16-3-10-27-17-2-1-14(11-15(16)17)21-18(26)23-7-4-22(5-8-23)6-9-24-13-19-12-20-24/h1-3,10-13H,4-9H2,(H,21,26)
• InChIKey: PGWFODLJJVFHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-oxo-4H-chromen-6-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4-oxochromen-6-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(4-oxo-4H-chromen-6-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5648985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06019651
• LogD (pH = 7.4): 0.4005843
• Log P: 0.41117838
• 摩尔折射率: 112.8378 cm^3
• 极化性: 37.12485 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4