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

• ChemBase编号: 610641
• 分子式: C12H20ClN3O
• 平均质量: 257.7597
• 单一同位素质量: 257.12948996
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CC1CCCCO1
• InChI: InChI=1S/C12H20ClN3O/c1-9-12(13)11(15-14-9)8-16(2)7-10-5-3-4-6-17-10/h10H,3-8H2,1-2H3,(H,14,15)
• InChIKey: WVGAGXVTUQEGKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7809987
• LogD (pH = 7.4): 1.6954061
• Log P: 1.7374003
• 摩尔折射率: 70.4176 cm^3
• 极化性: 27.035841 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.87
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4