6-chloro-8-methyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 713905
• 分子式: C13H12ClN5O
• 平均质量: 289.72028
• 单一同位素质量: 289.07303771
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)Cl)C)C(c1ncn[nH]1)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)C(c1ncn[nH]1)C
• InChI: InChI=1S/C13H12ClN5O/c1-7-3-9(14)4-10-11(7)16-6-19(13(10)20)8(2)12-15-5-17-18-12/h3-6,8H,1-2H3,(H,15,17,18)
• InChIKey: KYYKCKOFSFCXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-methyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-8-methyl-3-[1-(2H-1,2,4-triazol-3-yl)ethyl]quinazolin-4-one
• 别名: 6-chloro-8-methyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.208674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0477993
• LogD (pH = 7.4): 1.988867
• Log P: 2.049952
• 摩尔折射率: 78.9371 cm^3
• 极化性: 27.889744 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2