4-methyl-7-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2H-chromen-2-one

• ChemBase编号: 531073
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1CCN(CCn2ncnc2)CC1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N5O2/c1-15-10-19(25)26-18-11-16(2-3-17(15)18)12-23-6-4-22(5-7-23)8-9-24-14-20-13-21-24/h2-3,10-11,13-14H,4-9,12H2,1H3
• InChIKey: KGCUXZKVIQZUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-({4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)chromen-2-one
• 别名: 4-methyl-7-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}methyl)-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86012304
• LogD (pH = 7.4): 0.87035924
• Log P: 1.4143319
• 摩尔折射率: 112.5899 cm^3
• 极化性: 38.192112 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.08
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5