2-[3-(5-methylfuran-2-yl)-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 708902
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: n1c(nn(c1c1cnc(nc1)N1CCOCC1)CC(=O)O)c1oc(cc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnc(nc1)N1CCOCC1)c1ccc(o1)C
• InChI: InChI=1S/C17H18N6O4/c1-11-2-3-13(27-11)15-20-16(23(21-15)10-14(24)25)12-8-18-17(19-9-12)22-4-6-26-7-5-22/h2-3,8-9H,4-7,10H2,1H3,(H,24,25)
• InChIKey: QEFAHYHGTFLKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(5-methylfuran-2-yl)-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(5-methyl-2-furyl)-5-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8889916
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.24350938
• LogD (pH = 7.4): -1.8709736
• Log P: 1.3819004
• 摩尔折射率: 128.3868 cm^3
• 极化性: 36.408665 Å^3
• 极化表面积: 119.4 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: 8
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.01
• 极化表面积: 119.4 Å^2
• 可自由旋转的化学键: 5