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

• ChemBase编号: 471409
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnc(nc1C)C1CC1)CC(=O)O
• InChI: InChI=1S/C19H26N6O2/c1-12-15(10-20-18(21-12)14-3-4-14)19-22-16(23-25(19)11-17(26)27)9-13-5-7-24(2)8-6-13/h10,13-14H,3-9,11H2,1-2H3,(H,26,27)
• InChIKey: IFLLAZBQXFUBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3180628
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0528021
• LogD (pH = 7.4): -1.0604392
• Log P: -1.0514736
• 摩尔折射率: 123.5269 cm^3
• 极化性: 39.045773 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.2
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6