N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 852014
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1nccn1C
• InChI: InChI=1S/C16H19N5O3/c1-11-3-4-14(24-11)12-9-13(19-18-12)16(23)21(7-8-22)10-15-17-5-6-20(15)2/h3-6,9,22H,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: PREXHUSTJOALMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-N-[(1-methylimidazol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.65806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54779667
• LogD (pH = 7.4): -0.039412696
• Log P: 0.001050612
• 摩尔折射率: 88.8829 cm^3
• 极化性: 33.90805 Å^3
• 极化表面积: 100.18 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: 2
• Log P: -0.52
• LOG S: -2.47
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 6