{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine

• ChemBase编号: 652875
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(nc(cs1)CCNCc1c(nn(c1)CC=C)C)c1cnccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCc1csc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H21N5S/c1-3-9-23-12-16(14(2)22-23)11-20-8-6-17-13-24-18(21-17)15-5-4-7-19-10-15/h3-5,7,10,12-13,20H,1,6,8-9,11H2,2H3
• InChIKey: VGGITRJYRGTZBQ-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}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanamine

理论计算性质

Provided by Chembridge

• LOG S: -2.36
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.98

JChem

• 摩尔折射率: 118.9065 cm^3
• 极化性: 37.896538 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6951771
• LogD (pH = 7.4): 0.82238495
• Log P: 2.330923