3-{5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 693101
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H21N5O4/c23-15-5-2-12(18-19-15)3-6-16(24)21-8-1-9-22-14(11-21)10-13(20-22)4-7-17(25)26/h2,5,10H,1,3-4,6-9,11H2,(H,19,23)(H,25,26)
• InChIKey: CXVOTADRRRAYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9414659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4838223
• LogD (pH = 7.4): -4.1084785
• Log P: -0.9146233
• 摩尔折射率: 104.721 cm^3
• 极化性: 34.990982 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.93
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 6