N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 724033
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1oc(cc1)Cn1nccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccn1)Cc1nncn1C(C)C
• InChI: InChI=1S/C16H20N6O2/c1-12(2)22-11-17-19-15(22)10-20(3)16(23)14-6-5-13(24-14)9-21-8-4-7-18-21/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: NZPDRMBJTPPFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11936574
• LogD (pH = 7.4): 0.11959322
• Log P: 0.119596116
• 摩尔折射率: 101.8889 cm^3
• 极化性: 32.915142 Å^3
• 极化表面积: 81.98 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.04
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 6