4-chloro-N,N-diethyl-3-[2-(trimethyl-1H-pyrazol-1-yl)acetamido]benzamide

• ChemBase编号: 525989
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1(nc(c(c1C)C)C)CC(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)Cn1nc(c(c1C)C)C)Cl)CC
• InChI: InChI=1S/C19H25ClN4O2/c1-6-23(7-2)19(26)15-8-9-16(20)17(10-15)21-18(25)11-24-14(5)12(3)13(4)22-24/h8-10H,6-7,11H2,1-5H3,(H,21,25)
• InChIKey: UGYXIUYCLMXTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-[2-(trimethyl-1H-pyrazol-1-yl)acetamido]benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-[2-(trimethylpyrazol-1-yl)acetamido]benzamide
• 别名: 4-chloro-N,N-diethyl-3-{[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.891896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.771149
• LogD (pH = 7.4): 2.7733552
• Log P: 2.773397
• 摩尔折射率: 117.2795 cm^3
• 极化性: 39.007072 Å^3
• 极化表面积: 67.23 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: 1.89
• LOG S: -3.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6