2-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 333771
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CC(=O)N1CCOCC1)C(C)C
• InChI: InChI=1S/C19H31N5O3/c1-4-24-17(13-16(20-24)15(2)3)19(26)23-7-5-21(6-8-23)14-18(25)22-9-11-27-12-10-22/h13,15H,4-12,14H2,1-3H3
• InChIKey: QESJPJGBOAEDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperazin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 4-({4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19446757
• LogD (pH = 7.4): 0.092592865
• Log P: 0.097811624
• 摩尔折射率: 115.077 cm^3
• 极化性: 39.452404 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.19
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5