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

• ChemBase编号: 699139
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(nccc1)c1cc(c(CN2C(CC(=O)O)COCC2)cc1)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C17H21N3O3/c1-13-9-15(20-6-2-5-18-20)4-3-14(13)11-19-7-8-23-12-16(19)10-17(21)22/h2-6,9,16H,7-8,10-12H2,1H3,(H,21,22)
• InChIKey: SJTGBJZXGHCMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.64279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60356325
• LogD (pH = 7.4): -0.7231194
• Log P: -0.60424703
• 摩尔折射率: 87.5323 cm^3
• 极化性: 34.057907 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.66
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5