(1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 793627
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1nc2c([nH]1)cccc2)CC(C)C
• InChI: InChI=1S/C18H25N5/c1-4-23-12-15(9-19-23)11-22(10-14(2)3)13-18-20-16-7-5-6-8-17(16)21-18/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: AVVFKAZHRVNWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)[(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amine
• 别名: (1H-benzimidazol-2-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]isobutylamine

理论计算性质

JChem

• 极化性: 37.261623 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.480168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.224209
• LogD (pH = 7.4): 2.76965
• Log P: 3.0275116
• 摩尔折射率: 104.847 cm^3

Provided by Chembridge

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.25