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

• ChemBase编号: 610836
• 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)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H19N5O2/c1-14-8-9-19(27-14)16-12-17(24-23-16)20(26)22-18(13-25-11-5-10-21-25)15-6-3-2-4-7-15/h2-12,18H,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: DZOSMYYHGXZGSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.578044
• LogD (pH = 7.4): 2.557103
• Log P: 2.578452
• 摩尔折射率: 113.178 cm^3
• 极化性: 39.243206 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.686421

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.0
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6