1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 315296
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C1(C(=O)N2CC(C(=O)O)CNCC2)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H20N4O3/c19-12(20)11-8-15-5-7-17(9-11)13(21)14(2-3-14)10-18-6-1-4-16-18/h1,4,6,11,15H,2-3,5,7-10H2,(H,19,20)
• InChIKey: YQRQYKMPRKEIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2089264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.948573
• LogD (pH = 7.4): -2.9734402
• Log P: -2.9480512
• 摩尔折射率: 86.2306 cm^3
• 极化性: 29.252527 Å^3
• 极化表面积: 87.46 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: -1.97
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4