1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 755761
• 分子式: C13H18N4O4
• 平均质量: 294.30642
• 单一同位素质量: 294.13280508
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C13H18N4O4/c18-12(11-9-7-21-4-1-10(9)15-16-11)17-3-2-14-5-8(6-17)13(19)20/h8,14H,1-7H2,(H,15,16)(H,19,20)
• InChIKey: PZMHZSVKGZNQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.854541
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7720942
• LogD (pH = 7.4): -3.8009827
• Log P: -3.7723827
• 摩尔折射率: 74.7061 cm^3
• 极化性: 27.894976 Å^3
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -2.64
• LOG S: -0.4
• 极化表面积: 107.55 Å^2
• 可自由旋转的化学键: 2