{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 517438
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CC1CCCCO1
• InChI: InChI=1S/C18H24ClN3O/c1-21(13-17-8-3-4-9-23-17)11-15-12-22(2)20-18(15)14-6-5-7-16(19)10-14/h5-7,10,12,17H,3-4,8-9,11,13H2,1-2H3
• InChIKey: BDSFAKYLCPRPRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95273286
• LogD (pH = 7.4): 2.7008297
• Log P: 3.8427806
• 摩尔折射率: 105.9288 cm^3
• 极化性: 37.933388 Å^3
• 极化表面积: 30.29 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: 3.75
• LOG S: -3.0
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5