5-(2-chloro-4-methoxyphenoxymethyl)-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 673944
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)CO
• InChI: InChI=1S/C16H20ClN3O4/c1-3-10(8-21)18-16(22)14-6-11(19-20-14)9-24-15-5-4-12(23-2)7-13(15)17/h4-7,10,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,20)/t10-/m0/s1
• InChIKey: LJIQQEWSTCNCEW-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(2S)-1-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(1S)-1-(hydroxymethyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9196625
• LogD (pH = 7.4): 1.9115454
• Log P: 1.9197683
• 摩尔折射率: 90.8049 cm^3
• 极化性: 34.57685 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8