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

• ChemBase编号: 717850
• 分子式: C13H22ClN3O2
• 平均质量: 287.78568
• 单一同位素质量: 287.14005464
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CC1OCCOC1)C
• Canonical SMILES: CCc1nn(c(c1CN(CC1COCCO1)C)Cl)C
• InChI: InChI=1S/C13H22ClN3O2/c1-4-12-11(13(14)17(3)15-12)8-16(2)7-10-9-18-5-6-19-10/h10H,4-9H2,1-3H3
• InChIKey: AVDAPHUYMVGPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03938005
• LogD (pH = 7.4): 1.2044201
• Log P: 1.2877551
• 摩尔折射率: 87.3166 cm^3
• 极化性: 29.51426 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.64
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5