N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 599538
• 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)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N6O2/c1-12(2)23-11-19-20-16(23)9-22(4)17(25)10-24-18(26)15-8-6-5-7-14(15)13(3)21-24/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: ICAKNZWPAYXEAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572881
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10723239
• LogD (pH = 7.4): -0.10712149
• Log P: -0.107120074
• 摩尔折射率: 99.7679 cm^3
• 极化性: 36.412216 Å^3
• 极化表面积: 83.69 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: 0
• Log P: 0.15
• LOG S: -3.22
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5