5-(1H-indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 763966
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C23H22N4O/c1-26(14-7-10-18-8-3-2-4-9-18)23(28)21-16-20(24-25-21)17-27-15-13-19-11-5-6-12-22(19)27/h2-13,15-16H,14,17H2,1H3,(H,24,25)/b10-7+
• InChIKey: WQYMEPKZPREGAN-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.570734
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2625346
• LogD (pH = 7.4): 4.2597237
• Log P: 4.2625737
• 摩尔折射率: 113.6497 cm^3
• 极化性: 43.372803 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6