4-methyl-2-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 788887
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-13-15-7-3-4-8-16(15)19(27)25(22-13)11-17(26)24-9-5-6-14(10-24)18-21-20-12-23(18)2/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3
• InChIKey: OPPPBHATCRFAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.607873
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12962624
• LogD (pH = 7.4): -0.12947024
• Log P: -0.12946826
• 摩尔折射率: 102.7438 cm^3
• 极化性: 37.529163 Å^3
• 极化表面积: 83.69 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: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3