6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 790641
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(C(=O)O)cccc1CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H20N4O3/c21-16(22)15-5-1-4-13(18-15)10-19-7-3-9-23-14(11-19)12-20-8-2-6-17-20/h1-2,4-6,8,14H,3,7,9-12H2,(H,21,22)
• InChIKey: ZREOWYATINPEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3287168
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7051283
• LogD (pH = 7.4): -2.0967233
• Log P: -1.7032852
• 摩尔折射率: 95.4083 cm^3
• 极化性: 32.496838 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.72
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5