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

• ChemBase编号: 371455
• 分子式: C14H19N3S
• 平均质量: 261.38576
• 单一同位素质量: 261.12996862
• SMILES: c1([nH]nc(c1)C)CN(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H19N3S/c1-4-7-17(9-13-8-11(2)15-16-13)10-14-6-5-12(3)18-14/h4-6,8H,1,7,9-10H2,2-3H3,(H,15,16)
• InChIKey: UMNQZUGANFNADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5696523
• LogD (pH = 7.4): 3.0670326
• Log P: 3.284663
• 摩尔折射率: 78.4786 cm^3
• 极化性: 29.391645 Å^3
• 极化表面积: 31.92 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: 3.26
• LOG S: -2.88
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6