N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 371046
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC(Cc1ccc(Cl)cc1)CO
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(Cc1ccc(cc1)Cl)CO
• InChI: InChI=1S/C17H22ClN3O2/c1-3-8-21-12(2)16(10-19-21)17(23)20-15(11-22)9-13-4-6-14(18)7-5-13/h4-7,10,15,22H,3,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: GCNGKUGQXKBWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.816386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5411136
• LogD (pH = 7.4): 2.5411572
• Log P: 2.541158
• 摩尔折射率: 103.4937 cm^3
• 极化性: 34.80581 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7