dimethyl(2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine

• ChemBase编号: 738380
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H32N4/c1-6-11-24-18(3)20(14-21-24)16-23(13-12-22(4)5)15-19-10-8-7-9-17(19)2/h7-10,14H,6,11-13,15-16H2,1-5H3
• InChIKey: HNOCPJLCGPLATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methyl-1-propylpyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}ethyl)amine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-N'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3435337
• LogD (pH = 7.4): 1.9160633
• Log P: 3.6779335
• 摩尔折射率: 115.5993 cm^3
• 极化性: 39.842228 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.99
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9