4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 598306
• 分子式: C17H26ClN5O
• 平均质量: 351.87424
• 单一同位素质量: 351.18258816
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H26ClN5O/c1-2-3-6-16-20-15(17(18)21-16)13-22-8-5-10-24-14(11-22)12-23-9-4-7-19-23/h4,7,9,14H,2-3,5-6,8,10-13H2,1H3,(H,20,21)
• InChIKey: GZYHLRWTMQAENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 10.318179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0798856
• LogD (pH = 7.4): 1.9967058
• Log P: 2.040245
• 摩尔折射率: 106.7113 cm^3
• 极化性: 37.050056 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.28
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7