N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 372591
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H22N6O2/c1-12-15-7-4-5-8-16(15)18(26)24(21-12)11-17(25)19-9-6-10-23-14(3)20-13(2)22-23/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,25)
• InChIKey: UJRPDHGQBWMODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.831991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36585072
• LogD (pH = 7.4): 0.36679274
• Log P: 0.36680478
• 摩尔折射率: 109.7935 cm^3
• 极化性: 36.329624 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.5
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6