N-[2-(3,4-dimethylphenyl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 729824
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H24N4O/c1-16-7-8-18(13-17(16)2)9-11-24-23(28)21-14-20(25-26-21)15-27-12-10-19-5-3-4-6-22(19)27/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: JTMKTBOMEVTFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethylphenyl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethylphenyl)ethyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dimethylphenyl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.81

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.698084
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.744214
• LogD (pH = 7.4): 4.72369
• Log P: 4.744486
• 摩尔折射率: 113.2718 cm^3
• 极化性: 43.37199 Å^3
• 极化表面积: 62.71 Å^2