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

• ChemBase编号: 749451
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c(cn[nH]1)CNCc1c(nn(c1)CC=C)C)c1sccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cn[nH]c1c1cccs1)C
• InChI: InChI=1S/C16H19N5S/c1-3-6-21-11-14(12(2)20-21)9-17-8-13-10-18-19-16(13)15-5-4-7-22-15/h3-5,7,10-11,17H,1,6,8-9H2,2H3,(H,18,19)
• InChIKey: KPUVTYIJJCPEKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.591172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47300902
• LogD (pH = 7.4): 1.2412937
• Log P: 2.0151885
• 摩尔折射率: 102.1672 cm^3
• 极化性: 35.395214 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.03
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7