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

• ChemBase编号: 418165
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H24N4OS/c1-12(2)20-11-17-18-16(20)10-19(3)9-13-6-7-15(22-13)14-5-4-8-21-14/h6-7,11-12,14H,4-5,8-10H2,1-3H3
• InChIKey: WBBCYVGECOMVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-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-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[5-(tetrahydrofuran-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): 1.2950045
• LogD (pH = 7.4): 1.9942962
• Log P: 2.0170815
• 摩尔折射率: 91.2277 cm^3
• 极化性: 34.336643 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: 1.98
• LOG S: -2.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6