methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 672941
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: n1n(cc(c1)CCCN(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(Cc1sccc1C)CCCc1cnn(c1)C
• InChI: InChI=1S/C14H21N3S/c1-12-6-8-18-14(12)11-16(2)7-4-5-13-9-15-17(3)10-13/h6,8-10H,4-5,7,11H2,1-3H3
• InChIKey: MHGPDANZYDSQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-pyrazol-4-yl)propyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl[3-(1-methylpyrazol-4-yl)propyl][(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[(3-methyl-2-thienyl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1512473
• LogD (pH = 7.4): 1.1560283
• Log P: 3.2265084
• 摩尔折射率: 89.4038 cm^3
• 极化性: 29.552475 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.39
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6