4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 843355
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-14(2)16-11-17(20(3)19-16)18(23)22-5-4-8-25-15(13-22)12-21-6-9-24-10-7-21/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: KRLDLSZYJRXWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(4-morpholinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.22095978
• LogD (pH = 7.4): 0.6573651
• Log P: 0.69536215
• 摩尔折射率: 108.2073 cm^3
• 极化性: 37.080658 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.23
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4