N-methyl-3-(5-methylfuran-2-yl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 864455
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N5O2/c1-14-4-9-19(27-14)17-12-18(23-22-17)20(26)24(2)13-15-5-7-16(8-6-15)25-11-3-10-21-25/h3-12H,13H2,1-2H3,(H,22,23)
• InChIKey: PCIJUHQAUCVHLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.665729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5982509
• LogD (pH = 7.4): 2.5762362
• Log P: 2.5985987
• 摩尔折射率: 103.7738 cm^3
• 极化性: 39.91906 Å^3
• 极化表面积: 79.95 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: 1
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5