4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 538752
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(O)COCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOCC(C1)O)CC(C)C
• InChI: InChI=1S/C15H25N3O3/c1-4-18-14(8-12(16-18)7-11(2)3)15(20)17-5-6-21-10-13(19)9-17/h8,11,13,19H,4-7,9-10H2,1-3H3
• InChIKey: PQRHXVPWMGSZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6904871
• LogD (pH = 7.4): 0.6905647
• Log P: 0.69056576
• 摩尔折射率: 91.8643 cm^3
• 极化性: 30.69727 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.61
• LOG S: -2.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4