3-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 630809
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H23N5O3/c22-16(23)3-7-21-11-14(9-18-21)10-19-5-2-8-24-15(12-19)13-20-6-1-4-17-20/h1,4,6,9,11,15H,2-3,5,7-8,10,12-13H2,(H,22,23)
• InChIKey: BZCAAEPPNMEKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7053394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5293589
• LogD (pH = 7.4): -2.657786
• Log P: -2.5300012
• 摩尔折射率: 110.8906 cm^3
• 极化性: 33.927082 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -5.29
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 7