(3R)-1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazine

• ChemBase编号: 757144
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1C[C@H](NCC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C17H21ClN4O3/c1-11-9-22(6-5-19-11)17(23)15-7-12(20-21-15)10-25-16-4-3-13(24-2)8-14(16)18/h3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21)/t11-/m1/s1
• InChIKey: PVRCOICYVHHHFY-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazine
• IUPAC传统名: (3R)-1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazine
• 别名: (3R)-1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-methylpiperazine

理论计算性质

Provided by Chembridge

• LOG S: -2.34
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.56

JChem

• 摩尔折射率: 95.6407 cm^3
• 极化性: 36.558884 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.084028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57490593
• LogD (pH = 7.4): 1.1498779
• Log P: 1.7750956