methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl][(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 518336
• 分子式: C13H19N3S
• 平均质量: 249.37506
• 单一同位素质量: 249.12996862
• SMILES: n1n(cc(c1)CCN(Cc1sc(cc1)C)C)C
• Canonical SMILES: CN(Cc1ccc(s1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C13H19N3S/c1-11-4-5-13(17-11)10-15(2)7-6-12-8-14-16(3)9-12/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: MGZCXCIAPUZPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl][(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl][(5-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.38672736
• LogD (pH = 7.4): 1.0840455
• Log P: 2.9143791
• 摩尔折射率: 84.8179 cm^3
• 极化性: 27.713451 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.86
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5