4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 865416
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H20ClN5O/c1-11-14(15)13(18-17-11)10-19-5-3-7-21-12(8-19)9-20-6-2-4-16-20/h2,4,6,12H,3,5,7-10H2,1H3,(H,17,18)
• InChIKey: MYYNGRABNBCPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 13.74332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08315847
• LogD (pH = 7.4): 0.94734055
• Log P: 1.0050498
• 摩尔折射率: 94.1644 cm^3
• 极化性: 31.539803 Å^3
• 极化表面积: 58.97 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: 2.08
• LOG S: -2.23
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4