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

• ChemBase编号: 413366
• 分子式: C17H19ClN4S
• 平均质量: 346.87756
• 单一同位素质量: 346.10189531
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)Cl)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H19ClN4S/c1-12-19-16(11-23-12)10-21(2)8-14-9-22(3)20-17(14)13-5-4-6-15(18)7-13/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: IMLOFLRANNXPAY-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-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.255375
• LogD (pH = 7.4): 3.4715
• Log P: 3.5674255
• 摩尔折射率: 106.8126 cm^3
• 极化性: 37.878597 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5