N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 419424
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1ccccc1Cl)O
• InChI: InChI=1S/C16H20ClN3O2/c1-3-8-20-11(2)13(9-19-20)16(22)18-10-15(21)12-6-4-5-7-14(12)17/h4-7,9,15,21H,3,8,10H2,1-2H3,(H,18,22)
• InChIKey: FVTOIEFNNLAXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2524524
• LogD (pH = 7.4): 2.2524958
• Log P: 2.2524967
• 摩尔折射率: 98.7387 cm^3
• 极化性: 32.973328 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.52
• LOG S: -3.7
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6