N-methyl-2-phenyl-2-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)acetamide

• ChemBase编号: 454759
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(ncc(c1)NC(=O)NC(C(=O)NC)c1ccccc1)C(C)C
• Canonical SMILES: CNC(=O)C(c1ccccc1)NC(=O)Nc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-11(2)21-10-13(9-18-21)19-16(23)20-14(15(22)17-3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,17,22)(H2,19,20,23)
• InChIKey: NUKDXTYLFPOLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-2-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)acetamide
• IUPAC传统名: 2-{[(1-isopropylpyrazol-4-yl)carbamoyl]amino}-N-methyl-2-phenylacetamide
• 别名: 2-({[(1-isopropyl-1H-pyrazol-4-yl)amino]carbonyl}amino)-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.346599
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1334565
• LogD (pH = 7.4): 1.133429
• Log P: 1.1334759
• 摩尔折射率: 99.7266 cm^3
• 极化性: 33.096584 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: 1.04
• LOG S: -2.39
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5