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

• ChemBase编号: 461681
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cscc1
• InChI: InChI=1S/C12H18N4S/c1-10(2)16-9-13-14-12(16)7-15(3)6-11-4-5-17-8-11/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: XIFQETVGLBXXOW-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})(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6946802
• LogD (pH = 7.4): 1.388446
• Log P: 1.4108615
• 摩尔折射率: 72.8812 cm^3
• 极化性: 26.99875 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -0.75
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5