(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 403193
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: n1n(c(cc1C)C)CCCN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H28N4S/c1-15-12-16(2)21(18-15)8-5-7-20(10-9-19(3)4)13-17-6-11-22-14-17/h6,11-12,14H,5,7-10,13H2,1-4H3
• InChIKey: XZTLVIAONOYQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[3-(3,5-dimethylpyrazol-1-yl)propyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N',N'-dimethyl-N-(3-thienylmethyl)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): -1.2027483
• LogD (pH = 7.4): 0.39443818
• Log P: 2.3342013
• 摩尔折射率: 107.3246 cm^3
• 极化性: 36.607407 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: 3.72
• LOG S: -3.7
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9