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

• ChemBase编号: 782281
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C21H21N5O2/c1-15-7-8-20(28-15)18-13-19(25-24-18)21(27)23-17(16-5-3-2-4-6-16)9-11-26-12-10-22-14-26/h2-8,10,12-14,17H,9,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: QIXIREAUIWOPOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7826642
• LogD (pH = 7.4): 2.2258372
• Log P: 2.2177649
• 摩尔折射率: 106.9915 cm^3
• 极化性: 41.091278 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 7