2-[(3-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 643223
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cc(NCC(=O)O)ccc1)C)C(C)(C)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-18(2,3)15-9-14(20-21-15)11-22(4)17(25)12-6-5-7-13(8-12)19-10-16(23)24/h5-9,19H,10-11H2,1-4H3,(H,20,21)(H,23,24)
• InChIKey: FHZHHBKESFQAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8591616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5191288
• LogD (pH = 7.4): -1.0661994
• Log P: 1.4418137
• 摩尔折射率: 97.6796 cm^3
• 极化性: 35.889946 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.42
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7