2-[5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 543632
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C13H15N5O2/c1-7-10(5-14-12(15-7)9-3-4-9)13-16-8(2)17-18(13)6-11(19)20/h5,9H,3-4,6H2,1-2H3,(H,19,20)
• InChIKey: YNVAYGYULIBWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2-cyclopropyl-4-methylpyrimidin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3394961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9436614
• LogD (pH = 7.4): -2.2139108
• Log P: 0.99847823
• 摩尔折射率: 93.2255 cm^3
• 极化性: 27.23165 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.28
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 4