N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1,4-dioxane-2-carboxamide

• ChemBase编号: 654267
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)C1OCCOC1
• Canonical SMILES: O=C(C1COCCO1)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-11-8-18-20(9-12-3-2-4-13(17)7-12)15(11)19-16(21)14-10-22-5-6-23-14/h2-4,7-8,14H,5-6,9-10H2,1H3,(H,19,21)
• InChIKey: XTUWAQOKPKUMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.545846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3893235
• LogD (pH = 7.4): 2.3893769
• Log P: 2.3893807
• 摩尔折射率: 98.8095 cm^3
• 极化性: 33.246418 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.69
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4