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

• ChemBase编号: 571853
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(c2oc(C(=O)NCCC)cc2)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(o1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C16H19N7O3/c1-3-6-17-16(25)13-5-4-12(26-13)11-7-19-23(9-11)10-15(24)20-14-8-18-22(2)21-14/h4-5,7-9H,3,6,10H2,1-2H3,(H,17,25)(H,20,21,24)
• InChIKey: HWVIMISMPUQCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(2-methyl-2H-1,2,3-triazol-4-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N-propylfuran-2-carboxamide
• IUPAC传统名: 5-(1-{[(2-methyl-1,2,3-triazol-4-yl)carbamoyl]methyl}pyrazol-4-yl)-N-propylfuran-2-carboxamide
• 别名: 5-(1-{2-[(2-methyl-2H-1,2,3-triazol-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-N-propyl-2-furamide

理论计算性质

JChem

• Acid pKa: 10.827605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24110267
• LogD (pH = 7.4): 0.24097395
• Log P: 0.24112839
• 摩尔折射率: 118.1211 cm^3
• 极化性: 35.55506 Å^3
• 极化表面积: 119.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.33
• 极化表面积: 119.87 Å^2
• 可自由旋转的化学键: 7