1-(4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 609039
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H20N4OS/c1-10(2)18-9-15-16-14(18)7-17(4)6-12-5-13(11(3)19)20-8-12/h5,8-10H,6-7H2,1-4H3
• InChIKey: GJBLENNOIWSLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9968527
• LogD (pH = 7.4): 1.09947
• Log P: 1.1009485
• 摩尔折射率: 83.0681 cm^3
• 极化性: 30.764591 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.42
• LOG S: -0.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6