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

• ChemBase编号: 822458
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H19N5O3/c20-14(21)13-11(7-15-17-13)8-18-4-2-6-22-12(9-18)10-19-5-1-3-16-19/h1,3,5,7,12H,2,4,6,8-10H2,(H,15,17)(H,20,21)
• InChIKey: GFBLQMVVCQBVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8365543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3357368
• LogD (pH = 7.4): -2.4413893
• Log P: -2.336341
• 摩尔折射率: 91.7748 cm^3
• 极化性: 30.255047 Å^3
• 极化表面积: 96.27 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: 2
• Log P: 0.15
• LOG S: -2.87
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5