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

• ChemBase编号: 426489
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2C(CC(=O)O)COCC2)ccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O4/c1-13-8-14(2)22(20-13)11-15-4-3-5-16(9-15)19(25)21-6-7-26-12-17(21)10-18(23)24/h3-5,8-9,17H,6-7,10-12H2,1-2H3,(H,23,24)
• InChIKey: FESMFTVKGDDZTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.076295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20572318
• LogD (pH = 7.4): -1.8508664
• Log P: 0.9276851
• 摩尔折射率: 107.7157 cm^3
• 极化性: 36.41957 Å^3
• 极化表面积: 84.66 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: 0.07
• LOG S: -3.18
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5