2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 401339
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C14H19N5O2/c1-9-14(11(3)20)10(2)19(18-9)8-13(21)15-5-4-12-6-16-17-7-12/h6-7H,4-5,8H2,1-3H3,(H,15,21)(H,16,17)
• InChIKey: AIADRLDVMGMHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.152329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49894357
• LogD (pH = 7.4): -0.49828848
• Log P: -0.49828005
• 摩尔折射率: 90.9639 cm^3
• 极化性: 29.422958 Å^3
• 极化表面积: 92.67 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: 2
• Log P: 0.1
• LOG S: -2.71
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6