[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 681798
• 分子式: C14H18ClN3S
• 平均质量: 295.83082
• 单一同位素质量: 295.09099627
• SMILES: c1(nn(cc1Cl)C)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1nn(cc1Cl)C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H18ClN3S/c1-4-7-18(8-12-6-5-11(2)19-12)10-14-13(15)9-17(3)16-14/h4-6,9H,1,7-8,10H2,2-3H3
• InChIKey: QQUHUYGYMRIKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(4-chloro-1-methylpyrazol-3-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5510592
• LogD (pH = 7.4): 4.031142
• Log P: 4.0424843
• 摩尔折射率: 93.5082 cm^3
• 极化性: 31.29557 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: 3.71
• LOG S: -3.52
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6