3-(5-{1H-pyrrolo[2,3-b]pyridine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 750199
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1([nH]c2c(c1)cccn2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc2c([nH]1)nccc2
• InChI: InChI=1S/C18H19N5O3/c24-16(25)5-4-13-10-14-11-22(7-2-8-23(14)21-13)18(26)15-9-12-3-1-6-19-17(12)20-15/h1,3,6,9-10H,2,4-5,7-8,11H2,(H,19,20)(H,24,25)
• InChIKey: HKZKMUYSTYSIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H-pyrrolo[2,3-b]pyridine-2-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{1H-pyrrolo[2,3-b]pyridine-2-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(1H-pyrrolo[2,3-b]pyridin-2-ylcarbonyl)-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: 4.146514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1724375
• LogD (pH = 7.4): -2.8108423
• Log P: -0.094627194
• 摩尔折射率: 105.4642 cm^3
• 极化性: 35.925766 Å^3
• 极化表面积: 104.11 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: -0.79
• LOG S: -2.41
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4