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

• ChemBase编号: 697736
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1scc(c1)CN1CCCC1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H28N4S/c1-13-18(14(2)20-19-13)15(3)21(4)11-17-9-16(12-23-17)10-22-7-5-6-8-22/h9,12,15H,5-8,10-11H2,1-4H3,(H,19,20)
• InChIKey: QADNQTNQRYRWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 15.016444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2933235
• LogD (pH = 7.4): 1.0437963
• Log P: 2.9508817
• 摩尔折射率: 100.0343 cm^3
• 极化性: 37.79564 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.06
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6