[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 610649
• 分子式: C17H20N4S2
• 平均质量: 344.4975
• 单一同位素质量: 344.11293866
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H20N4S2/c1-20(9-13-8-18-21(2)16(13)12-5-6-12)10-14-11-23-17(19-14)15-4-3-7-22-15/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
• InChIKey: WOIZPUZYIGBQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl](methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(2-thienyl)-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): 2.2696445
• LogD (pH = 7.4): 3.1898203
• Log P: 3.2324893
• 摩尔折射率: 117.1375 cm^3
• 极化性: 36.97813 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: 3.47
• LOG S: -3.67
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6