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

• ChemBase编号: 395889
• 分子式: C14H20ClN3OS
• 平均质量: 313.8461
• 单一同位素质量: 313.10156096
• SMILES: c1(nn(cc1Cl)C)CN(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1nn(cc1Cl)C
• InChI: InChI=1S/C14H20ClN3OS/c1-11-4-7-20-14(11)10-18(5-6-19-3)9-13-12(15)8-17(2)16-13/h4,7-8H,5-6,9-10H2,1-3H3
• InChIKey: NFUIYULBNOFNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl](2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-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): 2.3816688
• LogD (pH = 7.4): 3.1072052
• Log P: 3.1318195
• 摩尔折射率: 95.3739 cm^3
• 极化性: 32.250515 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: 2.94
• LOG S: -2.99
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7