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

• ChemBase编号: 490568
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc2c(n1CCCC)cccc2)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CCCCn1c(CN(Cc2cnn(c2)C)C)nc2c1cccc2
• InChI: InChI=1S/C18H25N5/c1-4-5-10-23-17-9-7-6-8-16(17)20-18(23)14-21(2)12-15-11-19-22(3)13-15/h6-9,11,13H,4-5,10,12,14H2,1-3H3
• InChIKey: UTXUCHXFPOOLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(1-butyl-1,3-benzodiazol-2-yl)methyl](methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-(1-butyl-1H-benzimidazol-2-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9428289
• LogD (pH = 7.4): 2.923292
• Log P: 2.9739754
• 摩尔折射率: 105.1245 cm^3
• 极化性: 37.17812 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: 3.6
• LOG S: -3.54
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7