6-chloro-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-4H-chromen-4-one

• ChemBase编号: 722240
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(=O)c2c(oc1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-11(2)22-10-19-20-16(22)8-21(3)7-12-9-24-15-5-4-13(18)6-14(15)17(12)23/h4-6,9-11H,7-8H2,1-3H3
• InChIKey: BUFJNHNGLUWDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)chromen-4-one
• 别名: 6-chloro-3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7107468
• LogD (pH = 7.4): 1.8113817
• Log P: 1.8128281
• 摩尔折射率: 95.1262 cm^3
• 极化性: 35.51934 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.71
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5