2-butoxy-N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 829469
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-3-4-8-23-12-16(22)20-17-13(2)10-19-21(17)11-14-6-5-7-15(18)9-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,20,22)
• InChIKey: YGEGTMHODIMGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-butoxy-N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}acetamide
• 别名: 2-butoxy-N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.358361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7197661
• LogD (pH = 7.4): 3.7198226
• Log P: 3.7198238
• 摩尔折射率: 103.8633 cm^3
• 极化性: 35.074463 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.23
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8