5-(4-{[5-(3-aminopropanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 538782
• 分子式: C19H28N8O2
• 平均质量: 400.47802
• 单一同位素质量: 400.23352218
• SMILES: c12n(nc(c1)CN1CCN(c3cc(=O)[nH]nc3)CC1)CCCN(C(=O)CCN)C2
• Canonical SMILES: NCCC(=O)N1CCCn2c(C1)cc(n2)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H28N8O2/c20-3-2-19(29)26-4-1-5-27-17(14-26)10-15(23-27)13-24-6-8-25(9-7-24)16-11-18(28)22-21-12-16/h10-12H,1-9,13-14,20H2,(H,22,28)
• InChIKey: MVDKLQYSRPXKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[5-(3-aminopropanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[5-(3-aminopropanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-{4-[(5-beta-alanyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.402903
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.1380095
• LogD (pH = 7.4): -4.001207
• Log P: -2.4333794
• 摩尔折射率: 122.3459 cm^3
• 极化性: 41.54262 Å^3
• 极化表面积: 112.09 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: 6
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.91
• 极化表面积: 116.38 Å^2
• 可自由旋转的化学键: 5