[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine

• ChemBase编号: 852855
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H23N5O/c1-11-5-6-13-17(12(11)2)21-16(20-13)9-18-14(10-23-4)15-7-8-19-22(15)3/h5-8,14,18H,9-10H2,1-4H3,(H,20,21)
• InChIKey: XUZJWYDTWAYMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.078936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0645347
• LogD (pH = 7.4): 1.9650854
• Log P: 2.0029879
• 摩尔折射率: 101.7331 cm^3
• 极化性: 35.920696 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.39
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6