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

• ChemBase编号: 538244
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(CN(C(C(=O)O)c2ccc(n3nccc3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(N(Cc1c(C)n[nH]c1C)C)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N5O2/c1-12-16(13(2)21-20-12)11-22(3)17(18(24)25)14-5-7-15(8-6-14)23-10-4-9-19-23/h4-10,17H,11H2,1-3H3,(H,20,21)(H,24,25)
• InChIKey: NMAYVJRJPAOIHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8659869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6777287
• LogD (pH = 7.4): -0.6964584
• Log P: -0.6779432
• 摩尔折射率: 96.8335 cm^3
• 极化性: 36.725384 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -6.2
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6