2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 660448
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O2/c1-12(17-15-5-2-3-6-16(15)19(27)23-22-17)18(26)21-10-13-9-14-11-20-7-4-8-25(14)24-13/h2-3,5-6,9,12,20H,4,7-8,10-11H2,1H3,(H,21,26)(H,23,27)
• InChIKey: UGXCMVQKZGFLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 2-(4-oxo-3H-phthalazin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 2-(4-oxo-3,4-dihydrophthalazin-1-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043764
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5979192
• LogD (pH = 7.4): -0.9694514
• Log P: 0.2875721
• 摩尔折射率: 112.6495 cm^3
• 极化性: 38.065964 Å^3
• 极化表面积: 100.41 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: 3
• Log P: -0.7
• LOG S: -2.58
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4