2-{[(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)carbamoyl]amino}-N-methyl-2-phenylacetamide

• ChemBase编号: 550552
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NC(C(=O)NC)c1ccccc1
• Canonical SMILES: CNC(=O)C(c1ccccc1)NC(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-12-16(24(23-13)15-10-6-7-11-15)21-19(26)22-17(18(25)20-2)14-8-4-3-5-9-14/h3-5,8-9,12,15,17H,6-7,10-11H2,1-2H3,(H,20,25)(H2,21,22,26)
• InChIKey: VOGLHVMPQNHJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)carbamoyl]amino}-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-{[(2-cyclopentyl-5-methylpyrazol-3-yl)carbamoyl]amino}-N-methyl-2-phenylacetamide
• 别名: 2-({[(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)amino]carbonyl}amino)-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.228769
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9349525
• LogD (pH = 7.4): 1.935449
• Log P: 1.935456
• 摩尔折射率: 110.8172 cm^3
• 极化性: 37.80784 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5