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

• ChemBase编号: 445906
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(Cc1nc2c(n1CC(C)C)cccc2)C
• InChI: InChI=1S/C19H27N5/c1-15(2)12-24-18-8-6-5-7-17(18)21-19(24)14-22(3)10-9-16-11-20-23(4)13-16/h5-8,11,13,15H,9-10,12,14H2,1-4H3
• InChIKey: HKGGCDMNWJWRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}amine
• IUPAC传统名: methyl({[1-(2-methylpropyl)-1,3-benzodiazol-2-yl]methyl})[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1-isobutyl-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9543004
• LogD (pH = 7.4): 2.6711886
• Log P: 3.1830409
• 摩尔折射率: 109.7501 cm^3
• 极化性: 38.946903 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.55
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7