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

• ChemBase编号: 720837
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: c1(c(n(nc1C)C)Cl)CN(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(Cc1c(C)nn(c1Cl)C)C)C
• InChI: InChI=1S/C16H22ClN3O/c1-11-14(16(17)20(4)18-11)10-19(3)12(2)13-8-6-7-9-15(13)21-5/h6-9,12H,10H2,1-5H3
• InChIKey: XHKKXMBFJJCALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6472198
• LogD (pH = 7.4): 2.7127936
• Log P: 2.776305
• 摩尔折射率: 98.3961 cm^3
• 极化性: 33.558327 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.2
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5