[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 500063
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1sccc1C)N(C)C)C
• InChI: InChI=1S/C17H26N4S/c1-6-8-21-12-15(14(3)19-21)10-18-11-16(20(4)5)17-13(2)7-9-22-17/h6-7,9,12,16,18H,1,8,10-11H2,2-5H3
• InChIKey: BFKBNXYOFPLNHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N~2~-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8719681
• LogD (pH = 7.4): 1.3544132
• Log P: 3.0512621
• 摩尔折射率: 106.1966 cm^3
• 极化性: 36.442024 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 2.96
• LOG S: -3.04
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 8