2-{1-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 429942
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N4O3/c22-16(23)9-12-10-18-7-8-21(11-12)17(24)14-3-1-13(2-4-14)15-5-6-19-20-15/h1-6,12,18H,7-11H2,(H,19,20)(H,22,23)
• InChIKey: XQYAPRWXBKSPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-6-yl}acetic acid
• 别名: {1-[4-(1H-pyrazol-3-yl)benzoyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9680092
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7440623
• LogD (pH = 7.4): -1.7480626
• Log P: -1.7373506
• 摩尔折射率: 89.685 cm^3
• 极化性: 35.117424 Å^3
• 极化表面积: 98.32 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: 3
• Log P: -0.3
• LOG S: -2.65
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4