methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 599853
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1sc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H26N4OS/c1-13(2)21-12-18-19-17(21)11-20(3)10-14-7-8-16(23-14)15-6-4-5-9-22-15/h7-8,12-13,15H,4-6,9-11H2,1-3H3
• InChIKey: PSPFNOGODXUHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7395688
• LogD (pH = 7.4): 2.4388645
• Log P: 2.4616501
• 摩尔折射率: 95.8287 cm^3
• 极化性: 36.175007 Å^3
• 极化表面积: 43.18 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: 2.54
• LOG S: -2.8
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6