dimethyl(2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)amine

• ChemBase编号: 448425
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1cscc1)CCN(C)C
• InChI: InChI=1S/C17H28N4S/c1-5-7-21-15(2)17(11-18-21)13-20(9-8-19(3)4)12-16-6-10-22-14-16/h6,10-11,14H,5,7-9,12-13H2,1-4H3
• InChIKey: ISNFGBJZYRNXJR-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](thiophen-3-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methyl-1-propylpyrazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -0.34309727
• LogD (pH = 7.4): 1.2123228
• Log P: 2.944954
• 摩尔折射率: 107.6639 cm^3
• 极化性: 36.684464 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: 3.42
• LOG S: -3.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9