2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 686764
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nccc1)c1ccc(C(C(=O)O)N(CCn2c(ncc2)C)C)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-14-19-9-11-22(14)13-12-21(2)17(18(24)25)15-4-6-16(7-5-15)23-10-3-8-20-23/h3-11,17H,12-13H2,1-2H3,(H,24,25)
• InChIKey: JRGJESQOXUCIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC传统名: {methyl[2-(2-methylimidazol-1-yl)ethyl]amino}[4-(pyrazol-1-yl)phenyl]acetic acid
• 别名: {methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}[4-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.90466017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9960815
• LogD (pH = 7.4): -1.1343837
• Log P: -0.9893853
• 摩尔折射率: 95.1735 cm^3
• 极化性: 36.73594 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.53
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7