N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 477021
• 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(Cn1cncc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C20H19N5O2/c1-14-7-8-19(27-14)16-11-17(24-23-16)20(26)22-18(12-25-10-9-21-13-25)15-5-3-2-4-6-15/h2-11,13,18H,12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: XBFYHGYPAXPSIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7243693
• LogD (pH = 7.4): 2.1677065
• Log P: 2.1581526
• 摩尔折射率: 102.1261 cm^3
• 极化性: 39.249073 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.44
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6