2-{3,5-dimethyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 508284
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c12n(c(cc(n1)C(=O)Nc1c(n(nc1C)CC(=O)O)C)C(C)C)ncn2
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C16H19N7O3/c1-8(2)12-5-11(19-16-17-7-18-23(12)16)15(26)20-14-9(3)21-22(10(14)4)6-13(24)25/h5,7-8H,6H2,1-4H3,(H,20,26)(H,24,25)
• InChIKey: RJGVKZYGWDJECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: (4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-amido}-3,5-dimethylpyrazol-1-yl)acetic acid
• 别名: (4-{[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3644629
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.212872
• LogD (pH = 7.4): -2.4213192
• Log P: 0.6615195
• 摩尔折射率: 117.6409 cm^3
• 极化性: 34.25207 Å^3
• 极化表面积: 127.3 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: 7
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.09
• 极化表面积: 127.3 Å^2
• 可自由旋转的化学键: 5