N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 709864
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1c(n2nccc2)cccc1)C)C)C
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H25N5O/c1-14(18-8-5-6-9-19(18)25-13-7-12-21-25)22-20(26)11-10-17-15(2)23-24(4)16(17)3/h5-9,12-14H,10-11H2,1-4H3,(H,22,26)
• InChIKey: ADEKLWLLZAAQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 摩尔折射率: 114.7232 cm^3
• 极化性: 39.504898 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
• Acid pKa: 15.368361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4553773
• LogD (pH = 7.4): 2.457922
• Log P: 2.4579544

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.24