2-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 712414
• 分子式: C15H19ClN4O4
• 平均质量: 354.78876
• 单一同位素质量: 354.10948279
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H19ClN4O4/c1-9-5-12(18-24-9)14-11(15(16)19(2)17-14)7-20-3-4-23-8-10(20)6-13(21)22/h5,10H,3-4,6-8H2,1-2H3,(H,21,22)
• InChIKey: BRBMTBVNRUYTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}morpholin-3-yl)acetic acid
• 别名: (4-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5975583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7546315
• LogD (pH = 7.4): -1.8300078
• Log P: -0.70149577
• 摩尔折射率: 98.8226 cm^3
• 极化性: 34.509293 Å^3
• 极化表面积: 93.62 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.69
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 5