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

• ChemBase编号: 359448
• 分子式: C17H18ClN3S
• 平均质量: 331.86292
• 单一同位素质量: 331.09099627
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1csc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C17H18ClN3S/c1-3-6-21-10-13(12(2)20-21)8-19-9-14-11-22-17-5-4-15(18)7-16(14)17/h3-5,7,10-11,19H,1,6,8-9H2,2H3
• InChIKey: KUGCXENANDGBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1-benzothiophen-3-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-chloro-1-benzothiophen-3-yl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(5-chloro-1-benzothien-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1572609
• LogD (pH = 7.4): 2.7964542
• Log P: 4.026617
• 摩尔折射率: 104.7211 cm^3
• 极化性: 37.009136 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 3.78
• LOG S: -3.84
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6