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

• ChemBase编号: 702241
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H22N6O3/c1-13-14-6-4-5-7-15(14)18(26)24(21-13)11-17(25)22(2)10-16-20-19-12-23(16)8-9-27-3/h4-7,12H,8-11H2,1-3H3
• InChIKey: ITJXAHHPWMKYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{[4-(2-methoxyethyl)-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: 15.572882
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.92759234
• LogD (pH = 7.4): -0.92748
• Log P: -0.92747855
• 摩尔折射率: 101.644 cm^3
• 极化性: 37.13819 Å^3
• 极化表面积: 92.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.6
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 7