2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 452411
• 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)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O2/c1-13-16-5-2-3-6-17(16)19(27)25(22-13)12-18(26)21-10-14-9-15-11-20-7-4-8-24(15)23-14/h2-3,5-6,9,20H,4,7-8,10-12H2,1H3,(H,21,26)
• InChIKey: LWAQBDYTKRVIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.225901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3315508
• LogD (pH = 7.4): -1.7030568
• Log P: -0.44598326
• 摩尔折射率: 112.7122 cm^3
• 极化性: 38.066376 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -2.09
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 4