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

• ChemBase编号: 660877
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: c1(n(cnn1)C(C)C)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)CC1COCC1
• InChI: InChI=1S/C12H22N4O/c1-10(2)16-9-13-14-12(16)7-15(3)6-11-4-5-17-8-11/h9-11H,4-8H2,1-3H3
• InChIKey: TYRVZSZYAFUHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl){[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)(oxolan-3-ylmethyl)amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8286233
• LogD (pH = 7.4): -0.30907676
• Log P: -0.0752787
• 摩尔折射率: 69.7565 cm^3
• 极化性: 26.089499 Å^3
• 极化表面积: 43.18 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: -0.74
• LOG S: 0.62
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5