3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(1H-indol-5-ylmethyl)propanamide

• ChemBase编号: 419432
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1cc2c([nH]cc2)cc1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-11-12(2)20-21-15(11)5-6-17(22)19-10-13-3-4-16-14(9-13)7-8-18-16/h3-4,7-9,18H,5-6,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: BWTJCZYIFMYDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(1H-indol-5-ylmethyl)propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(1H-indol-5-ylmethyl)propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(1H-indol-5-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.363016
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.1863751
• LogD (pH = 7.4): 2.186611
• Log P: 2.186614
• 摩尔折射率: 87.8391 cm^3
• 极化性: 34.039227 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.91
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5