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

• ChemBase编号: 499928
• 分子式: C19H30N4S
• 平均质量: 346.5333
• 单一同位素质量: 346.21911798
• SMILES: n1(nc(cc1C)C)CCN(Cc1sc(cc1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4S/c1-16-13-17(2)23(20-16)12-11-21(3)14-18-7-8-19(24-18)15-22-9-5-4-6-10-22/h7-8,13H,4-6,9-12,14-15H2,1-3H3
• InChIKey: DTCDLAUFWBKEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0244277
• LogD (pH = 7.4): 1.2835497
• Log P: 3.3122387
• 摩尔折射率: 114.693 cm^3
• 极化性: 39.564133 Å^3

Provided by Chembridge

• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.68