2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 765498
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C16H17N7O2/c24-15-11-3-1-2-4-12(11)19-14(20-15)16(25)23-7-5-22(6-8-23)9-13-17-10-18-21-13/h1-4,10H,5-9H2,(H,17,18,21)(H,19,20,24)
• InChIKey: ZLNOWOIHINFVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7558503
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1148003
• LogD (pH = 7.4): -1.2
• Log P: -1.0607184
• 摩尔折射率: 93.9611 cm^3
• 极化性: 33.632023 Å^3
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.39
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3