methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 563963
• 分子式: C11H17N5S
• 平均质量: 251.35118
• 单一同位素质量: 251.12046657
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1ncsc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cscn1
• InChI: InChI=1S/C11H17N5S/c1-9(2)16-7-13-14-11(16)5-15(3)4-10-6-17-8-12-10/h6-9H,4-5H2,1-3H3
• InChIKey: ZDRWXLZNYJSLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32325974
• LogD (pH = 7.4): 0.3700537
• Log P: 0.37068418
• 摩尔折射率: 70.4616 cm^3
• 极化性: 26.141556 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.5
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5