6-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 474182
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n(cnn1)C(C)C)Cn1c(=O)c2c(cc1)nccc2
• Canonical SMILES: O=c1n(ccc2c1cccn2)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H15N5O/c1-10(2)19-9-16-17-13(19)8-18-7-5-12-11(14(18)20)4-3-6-15-12/h3-7,9-10H,8H2,1-2H3
• InChIKey: BZEBTWFCPFXLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27659202
• LogD (pH = 7.4): 0.2796325
• Log P: 0.2796714
• 摩尔折射率: 76.9032 cm^3
• 极化性: 27.880644 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.78
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3