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

• ChemBase编号: 414850
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-14-7-8-19(28-14)17-13-18(26-25-17)21(27)23-12-10-20-22-11-9-16(24-20)15-5-3-2-4-6-15/h2-9,11,13H,10,12H2,1H3,(H,23,27)(H,25,26)
• InChIKey: YNAFEGBTPAMRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9256902
• LogD (pH = 7.4): 2.9052029
• Log P: 2.9260097
• 摩尔折射率: 106.154 cm^3
• 极化性: 42.015747 Å^3
• 极化表面积: 96.7 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: 2.06
• LOG S: -3.68
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6