N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 539379
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H20N6O3/c1-11-3-4-14(25-11)12-9-13(20-19-12)16(23)17-6-5-15-21-18-10-22(15)7-8-24-2/h3-4,9-10H,5-8H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: FBVUEMIGVBNYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3033643
• LogD (pH = 7.4): -0.32382613
• Log P: -0.30293787
• 摩尔折射率: 93.653 cm^3
• 极化性: 34.96255 Å^3
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.68
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 8