N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 562684
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c(C)cccc1)CCN(C)C)C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1c(C)nn(c1C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C21H32N4O/c1-16-9-7-8-10-19(16)15-25(14-13-23(4)5)21(26)12-11-20-17(2)22-24(6)18(20)3/h7-10H,11-15H2,1-6H3
• InChIKey: SYLBXGRAVHFIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14547566
• LogD (pH = 7.4): 1.612404
• Log P: 2.7113028
• 摩尔折射率: 119.8997 cm^3
• 极化性: 41.250298 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8