[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 648209
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H25N5/c1-18(2,3)16-10-13(20-21-16)11-22(4)12-17-19-14-8-6-7-9-15(14)23(17)5/h6-10H,11-12H2,1-5H3,(H,20,21)
• InChIKey: RJRMRZKYOKKCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.915034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6361587
• LogD (pH = 7.4): 3.0634837
• Log P: 3.0729296
• 摩尔折射率: 94.0561 cm^3
• 极化性: 37.179493 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.85
• LOG S: -3.75
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5