3-(5-methylfuran-2-yl)-N-{2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 588035
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc([nH]c(=O)c1)C(C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1cc(=O)[nH]c(n1)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-10(2)17-20-12(8-16(24)21-17)6-7-19-18(25)14-9-13(22-23-14)15-5-4-11(3)26-15/h4-5,8-10H,6-7H2,1-3H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: CJQFDYRIOBLYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{2-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-isopropyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-isopropyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.584653
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0324156
• LogD (pH = 7.4): 1.006234
• Log P: 1.0327687
• 摩尔折射率: 98.4208 cm^3
• 极化性: 37.126205 Å^3
• 极化表面积: 112.38 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: 3
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 6