N-[2-(furan-2-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 615961
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCc1ccco1
• InChI: InChI=1S/C19H18N4O2/c24-19(20-9-7-16-5-3-11-25-16)17-12-15(21-22-17)13-23-10-8-14-4-1-2-6-18(14)23/h1-6,8,10-12H,7,9,13H2,(H,20,24)(H,21,22)
• InChIKey: NILVYLVOPZMWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.697791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5489163
• LogD (pH = 7.4): 2.5283787
• Log P: 2.5491884
• 摩尔折射率: 95.6907 cm^3
• 极化性: 36.671673 Å^3
• 极化表面积: 75.85 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: 3.33
• LOG S: -5.79
• 极化表面积: 75.85 Å^2
• 可自由旋转的化学键: 6