2-(4-chlorophenyl)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase编号: 535673
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H17ClN4O2/c20-15-3-1-14(2-4-15)18-12-24(9-10-26-18)19(25)17-11-16(22-23-17)13-5-7-21-8-6-13/h1-8,11,18H,9-10,12H2,(H,22,23)
• InChIKey: XQRNLYDUOJPBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.305338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4716427
• LogD (pH = 7.4): 2.4752622
• Log P: 2.480611
• 摩尔折射率: 99.2641 cm^3
• 极化性: 38.811203 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3