N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 543041
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCCc1nc([nH]n1)N)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H17N7O2/c1-8(13(23)17-7-6-11-18-15(16)22-19-11)12-9-4-2-3-5-10(9)14(24)21-20-12/h2-5,8H,6-7H2,1H3,(H,17,23)(H,21,24)(H3,16,18,19,22)
• InChIKey: OYHVLMLNECZFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.449493
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.6159137
• LogD (pH = 7.4): 0.61046046
• Log P: 0.6468945
• 摩尔折射率: 89.4917 cm^3
• 极化性: 32.13957 Å^3
• 极化表面积: 138.15 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: 4
• Log P: -0.97
• LOG S: -2.07
• 极化表面积: 142.44 Å^2
• 可自由旋转的化学键: 5