methyl[(2-methyl-1,3-thiazol-4-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 736104
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C14H22N4S/c1-5-6-18-11(2)13(7-15-18)8-17(4)9-14-10-19-12(3)16-14/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: RYTFDWDVDVCHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl][(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1665077
• LogD (pH = 7.4): 1.9777132
• Log P: 2.0091968
• 摩尔折射率: 91.6659 cm^3
• 极化性: 30.515314 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6