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

• ChemBase编号: 357291
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-15(2)17-12-18(21(3)20-17)19(24)23-10-7-11-25-16(14-23)13-22-8-5-4-6-9-22/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: RRGKFXNLJOVSCV-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-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-isopropyl-2-methylpyrazole-3-carbonyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(1-piperidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1417086
• LogD (pH = 7.4): 0.6027227
• Log P: 1.7642287
• 摩尔折射率: 111.2748 cm^3
• 极化性: 38.205864 Å^3
• 极化表面积: 50.6 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: 0.67
• LOG S: -2.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4