[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](ethyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 465303
• 分子式: C14H24ClN3O
• 平均质量: 285.81286
• 单一同位素质量: 285.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1Cl)C)CC1CCOCC1
• InChI: InChI=1S/C14H24ClN3O/c1-4-18(9-12-5-7-19-8-6-12)10-13-11(2)16-17(3)14(13)15/h12H,4-10H2,1-3H3
• InChIKey: KBUANDPNLSRYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](ethyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](ethyl)(oxan-4-ylmethyl)amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.0

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1241416
• LogD (pH = 7.4): 0.6487976
• Log P: 1.571523
• 摩尔折射率: 90.9436 cm^3
• 极化性: 30.631618 Å^3
• 极化表面积: 30.29 Å^2