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

• ChemBase编号: 349090
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nc(c(c1C)c1ccc(C(N2CCOCC2)C)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)c1ccc(cc1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-19(15(3)22(20-13)12-18(23)24)17-6-4-16(5-7-17)14(2)21-8-10-25-11-9-21/h4-7,14H,8-12H2,1-3H3,(H,23,24)
• InChIKey: KGWIRGZVTQRVDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.873895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7047991
• LogD (pH = 7.4): -0.899129
• Log P: -0.7065743
• 摩尔折射率: 107.9594 cm^3
• 极化性: 38.332592 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: 1.99
• LOG S: -5.47
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5