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

• ChemBase编号: 442122
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(c(cn1)C(=O)NCc1ccccc1)C)c1nc(c2oc(cc2)C)ccn1
• Canonical SMILES: Cc1ccc(o1)c1ccnc(n1)n1ncc(c1C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-14-8-9-19(28-14)18-10-11-22-21(25-18)26-15(2)17(13-24-26)20(27)23-12-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,23,27)
• InChIKey: XGDORGGDOVPLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-benzyl-5-methyl-1-[4-(5-methylfuran-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-benzyl-5-methyl-1-[4-(5-methyl-2-furyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.561516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1055653
• LogD (pH = 7.4): 3.1055741
• Log P: 3.1055744
• 摩尔折射率: 107.0722 cm^3
• 极化性: 40.581165 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.34
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5