N-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 828224
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N(CCN(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1c1ccccc1F)CCN(C)C
• InChI: InChI=1S/C16H21FN4O2/c1-20(2)7-8-21(9-10-22)16(23)13-11-18-19-15(13)12-5-3-4-6-14(12)17/h3-6,11,22H,7-10H2,1-2H3,(H,18,19)
• InChIKey: KZYCTXFYFXVDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.51706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.774472
• LogD (pH = 7.4): -0.022594837
• Log P: 0.84487957
• 摩尔折射率: 87.9092 cm^3
• 极化性: 33.78764 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.04
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7