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

• ChemBase编号: 757601
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-9-10-20(27-15)17-13-18(24-23-17)21(26)22-19(14-25-11-5-6-12-25)16-7-3-2-4-8-16/h2-4,7-10,13,19H,5-6,11-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GTTAHRGYAJBTRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.88048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10187242
• LogD (pH = 7.4): 1.8445721
• Log P: 2.2323682
• 摩尔折射率: 105.7457 cm^3
• 极化性: 41.010433 Å^3
• 极化表面积: 74.16 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: 2.35
• LOG S: -3.86
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6