{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine

• ChemBase编号: 698915
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C14H18N6S/c1-4-5-19-8-12(10(2)17-19)6-15-7-13-9-20-14(16-13)21-11(3)18-20/h4,8-9,15H,1,5-7H2,2-3H3
• InChIKey: NTJGIPBHWWJFBQ-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-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2668839
• LogD (pH = 7.4): 1.2897127
• Log P: 1.5605358
• 摩尔折射率: 116.0458 cm^3
• 极化性: 31.519724 Å^3
• 极化表面积: 60.04 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.33
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6