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

• ChemBase编号: 555457
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)CCn1ccnc1C
• InChI: InChI=1S/C18H22ClN5/c1-14-20-7-8-24(14)10-9-22(2)12-16-13-23(3)21-18(16)15-5-4-6-17(19)11-15/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: LPOVEVAZIWWGMH-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)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6153432
• LogD (pH = 7.4): 1.6796374
• Log P: 3.0096147
• 摩尔折射率: 109.4543 cm^3
• 极化性: 38.69491 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.73
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6