{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-methoxy-2-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 317717
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CNCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNCc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H20ClN3OS/c1-22-12-14(18(21-22)13-5-3-6-15(19)9-13)10-20-11-16(23-2)17-7-4-8-24-17/h3-9,12,16,20H,10-11H2,1-2H3
• InChIKey: MMRZBAJCJJOIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-methoxy-2-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}[2-methoxy-2-(thiophen-2-yl)ethyl]amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-methoxy-2-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.224553
• LogD (pH = 7.4): 2.7194588
• Log P: 4.2467213
• 摩尔折射率: 109.9946 cm^3
• 极化性: 39.53024 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.22
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6