5-methyl-1-propyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 680542
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)NC(c2c(n3nccc3)cccc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H23N5O/c1-4-11-23-15(3)17(13-21-23)19(25)22-14(2)16-8-5-6-9-18(16)24-12-7-10-20-24/h5-10,12-14H,4,11H2,1-3H3,(H,22,25)
• InChIKey: OPJREGHKWREYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.826095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7810795
• LogD (pH = 7.4): 2.7811792
• Log P: 2.7811806
• 摩尔折射率: 110.7519 cm^3
• 极化性: 37.532055 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.29
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6