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

• ChemBase编号: 522960
• 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(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H19N5O2/c1-14-8-9-19(27-14)16-12-17(23-22-16)20(26)24(2)13-15-6-3-4-7-18(15)25-11-5-10-21-25/h3-12H,13H2,1-2H3,(H,22,23)
• InChIKey: MYIWYNSIHYGMDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.5982513
• LogD (pH = 7.4): 2.5762334
• Log P: 2.5985987
• 摩尔折射率: 103.7738 cm^3
• 极化性: 39.920383 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
• Acid pKa: 8.66567
• 质子受体: 3