3-(5-methylfuran-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 366215
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-7-8-19(27-14)17-11-18(23-22-17)20(25)21-12-16-13-24(9-10-26-16)15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: XUAVFQAXQGAYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[(4-phenylmorpholin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[(4-phenyl-2-morpholinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.694137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.31535
• LogD (pH = 7.4): 2.2946808
• Log P: 2.3156624
• 摩尔折射率: 103.1651 cm^3
• 极化性: 39.475475 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5