[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 396285
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H26N6/c1-11(2)21-10-16-19-14(21)9-20(6)8-12-7-13(18-17-12)15(3,4)5/h7,10-11H,8-9H2,1-6H3,(H,17,18)
• InChIKey: ASQLIQDBFQZGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.915034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.391214
• LogD (pH = 7.4): 1.4798768
• Log P: 1.4811327
• 摩尔折射率: 87.484 cm^3
• 极化性: 32.440773 Å^3

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.13