N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 388443
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)CCC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccccc1Cl)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H18ClN5O3/c1-10-8-19-23(9-11-4-2-3-5-12(11)18)15(10)21-14(24)7-6-13-16(25)22-17(26)20-13/h2-5,8,13H,6-7,9H2,1H3,(H,21,24)(H2,20,22,25,26)
• InChIKey: GYAXXVLOYZIMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.633699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5586928
• LogD (pH = 7.4): 1.5562851
• Log P: 1.5587852
• 摩尔折射率: 107.223 cm^3
• 极化性: 36.177635 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.18
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6