1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}azepan-3-amine

• ChemBase编号: 474349
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H22ClN5O/c1-10-7-13(19-22-10)14-12(15(16)20(2)18-14)9-21-6-4-3-5-11(17)8-21/h7,11H,3-6,8-9,17H2,1-2H3
• InChIKey: RWNPKFCBLLJJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}azepan-3-amine
• IUPAC传统名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}azepan-3-amine
• 别名: 1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7151005
• LogD (pH = 7.4): -0.42807427
• Log P: 1.7577401
• 摩尔折射率: 99.0559 cm^3
• 极化性: 34.73194 Å^3
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.19
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 3