4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 865127
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCOC(C1)CN1CCCC1)CC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-4-24-19(13-17(21-24)12-16(2)3)20(25)23-10-7-11-26-18(15-23)14-22-8-5-6-9-22/h13,16,18H,4-12,14-15H2,1-3H3
• InChIKey: GXWZXCGANXDAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1289093
• LogD (pH = 7.4): 0.5888998
• Log P: 1.8650695
• 摩尔折射率: 115.9975 cm^3
• 极化性: 40.045113 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6