[(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 369720
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(n(nc(c1)C)CC)CN(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CCn1nc(cc1CN(Cc1[nH]c2c(n1)cccc2C)C)C
• InChI: InChI=1S/C17H23N5/c1-5-22-14(9-13(3)20-22)10-21(4)11-16-18-15-8-6-7-12(2)17(15)19-16/h6-9H,5,10-11H2,1-4H3,(H,18,19)
• InChIKey: MMXNISUATHMYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-1H-pyrazol-5-yl)methyl](methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-5-methylpyrazol-3-yl)methyl](methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(1-ethyl-3-methyl-1H-pyrazol-5-yl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5803633
• LogD (pH = 7.4): 2.3212469
• Log P: 2.348001
• 摩尔折射率: 100.613 cm^3
• 极化性: 35.252174 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.55
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4