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

• ChemBase编号: 350566
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(n2nccc2)cc(cc1)C)C(C(=O)O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)C(N(CCc1scnc1C)C)C(=O)O
• InChI: InChI=1S/C19H22N4O2S/c1-13-5-6-15(16(11-13)23-9-4-8-21-23)18(19(24)25)22(3)10-7-17-14(2)20-12-26-17/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,24,25)
• InChIKey: ZIYFPJQTVPNEAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9847312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4088377
• LogD (pH = 7.4): 0.40830448
• Log P: 0.4093808
• 摩尔折射率: 102.8955 cm^3
• 极化性: 39.45926 Å^3
• 极化表面积: 71.25 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: 2.97
• LOG S: -6.51
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7