2-(4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 474856
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C17H21N3O3/c21-17(22)10-16-13-23-9-8-19(16)11-14-2-4-15(5-3-14)12-20-7-1-6-18-20/h1-7,16H,8-13H2,(H,21,22)
• InChIKey: ZUYQHHXOQWAJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-(1H-pyrazol-1-ylmethyl)benzyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4819891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.031491
• LogD (pH = 7.4): -1.2372357
• Log P: -1.0365144
• 摩尔折射率: 97.6454 cm^3
• 极化性: 33.388775 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6