N-(1H-indol-5-ylmethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 621600
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C15H16N4O/c1-10-7-14(19(2)18-10)15(20)17-9-11-3-4-13-12(8-11)5-6-16-13/h3-8,16H,9H2,1-2H3,(H,17,20)
• InChIKey: WZTDRBFFBYXXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1H-indol-5-ylmethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3499044
• LogD (pH = 7.4): 1.3500271
• Log P: 1.3500286
• 摩尔折射率: 89.1046 cm^3
• 极化性: 30.133677 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.08
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3