2-{3-[3-(3-chloropyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 697914
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1n(CC(=O)N2CCOCC2)ccc1c1cc(c2ncccc2Cl)ccc1
• Canonical SMILES: O=C(N1CCOCC1)Cn1ccc(n1)c1cccc(c1)c1ncccc1Cl
• InChI: InChI=1S/C20H19ClN4O2/c21-17-5-2-7-22-20(17)16-4-1-3-15(13-16)18-6-8-25(23-18)14-19(26)24-9-11-27-12-10-24/h1-8,13H,9-12,14H2
• InChIKey: NMADYOGBHQVBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3-chloropyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{3-[3-(3-chloropyridin-2-yl)phenyl]pyrazol-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[3-(3-chloro-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7522786
• LogD (pH = 7.4): 2.7535062
• Log P: 2.753522
• 摩尔折射率: 113.9124 cm^3
• 极化性: 42.242485 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4