4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 691323
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H16N6O2/c23-15(13-11-3-1-2-4-12(11)19-16(24)20-13)22-7-5-10(6-8-22)14-17-9-18-21-14/h1-4,9-10H,5-8H2,(H,17,18,21)(H,19,20,24)
• InChIKey: BJWGBBPIZYWEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07188417
• LogD (pH = 7.4): -0.07379314
• Log P: -0.07163812
• 摩尔折射率: 89.776 cm^3
• 极化性: 32.3034 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.38
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2