2-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 377310
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(C2CN(C(=O)c3cc(NCC(=O)O)ccc3)C2)nc(cc1C)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H20N4O3/c1-11-6-12(2)21(19-11)15-9-20(10-15)17(24)13-4-3-5-14(7-13)18-8-16(22)23/h3-7,15,18H,8-10H2,1-2H3,(H,22,23)
• InChIKey: PTKSIMLNDBFSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl}amino)acetic acid
• 别名: [(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3176458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.025797
• LogD (pH = 7.4): -2.5588453
• Log P: -0.1293706
• 摩尔折射率: 101.643 cm^3
• 极化性: 33.26546 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5