2-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 817674
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(c2n(nc(n2)Cc2sccc2)CC(=O)O)nn2c(c1)nc(cc2C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1nn2c(c1)nc(cc2C)C)Cc1cccs1
• InChI: InChI=1S/C17H16N6O2S/c1-10-6-11(2)23-15(18-10)8-13(20-23)17-19-14(7-12-4-3-5-26-12)21-22(17)9-16(24)25/h3-6,8H,7,9H2,1-2H3,(H,24,25)
• InChIKey: UTFYDXQZIJEBEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl)acetic acid
• 别名: [5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.017922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5029398
• LogD (pH = 7.4): -0.17727737
• Log P: 2.9963133
• 摩尔折射率: 128.6427 cm^3
• 极化性: 36.391174 Å^3
• 极化表面积: 98.2 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 5