[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 406092
• 分子式: C15H22ClN3OS
• 平均质量: 327.87268
• 单一同位素质量: 327.11721102
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H22ClN3OS/c1-11-5-8-21-14(11)10-19(6-7-20-4)9-13-12(2)17-18(3)15(13)16/h5,8H,6-7,9-10H2,1-4H3
• InChIKey: CGNGEDIAWPKHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.309342
• LogD (pH = 7.4): 2.7265155
• Log P: 2.8967285
• 摩尔折射率: 100.4887 cm^3
• 极化性: 34.01066 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.48
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7