2-[3-(5-methylfuran-2-yl)-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 630667
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(nn1CC(=O)O)c1oc(cc1)C)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)CC(=O)O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H21N5O3/c1-13-6-7-15(27-13)18-21-19(24(22-18)12-16(25)26)17(23-9-2-3-10-23)14-5-4-8-20-11-14/h4-8,11,17H,2-3,9-10,12H2,1H3,(H,25,26)
• InChIKey: DMRWIKJIWHVNOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(5-methylfuran-2-yl)-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(5-methyl-2-furyl)-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.84072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57744217
• LogD (pH = 7.4): -1.2556387
• Log P: -0.5743046
• 摩尔折射率: 120.7835 cm^3
• 极化性: 38.086105 Å^3
• 极化表面积: 97.28 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: 1.77
• LOG S: -4.16
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6