2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}morpholine

• ChemBase编号: 364293
• 分子式: C18H18ClN3OS
• 平均质量: 359.87302
• 单一同位素质量: 359.08591089
• SMILES: c1(sc(cc1)CN1CC(c2ccc(cc2)Cl)OCC1)c1n[nH]cc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H18ClN3OS/c19-14-3-1-13(2-4-14)17-12-22(9-10-23-17)11-15-5-6-18(24-15)16-7-8-20-21-16/h1-8,17H,9-12H2,(H,20,21)
• InChIKey: RHUAFDVKYBUHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}morpholine

理论计算性质

JChem

• Acid pKa: 14.38121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6504729
• LogD (pH = 7.4): 4.127201
• Log P: 4.331274
• 摩尔折射率: 97.8884 cm^3
• 极化性: 38.897255 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.89
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4